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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/45FL_1C_3-7e52bb33/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/45FL_1C_3-7e52bb33/inputs/seq.fa: 1 curr_seq: _aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: aaguuuuaccgucguucccgacguaaaagggagguaaccacaagc 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......((.((((......))))))...................._ chain: 1: _...............((((.........))))............._ nucl1: 12, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 11, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 10, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 9, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. 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: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_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: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_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: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_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: 248.184282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 248.184282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.531402 (E_RNA) where: Base-Base interactions energy: -2.036 where: short stacking energy: -2.036 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 425.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -256.507380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.507380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.161272 (E_RNA) where: Base-Base interactions energy: -161.625 where: short stacking energy: -87.480 Base-Backbone interact. energy: -1.590 local terms energy: -123.945883 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 30.654 (S_DIST_RNA) chem. 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: -315.045067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.045067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.720717 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -94.447 Base-Backbone interact. energy: -0.529 local terms energy: -122.184701 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 7.676 (S_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: -307.614770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.614770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.719696 (E_RNA) where: Base-Base interactions energy: -207.886 where: short stacking energy: -80.208 Base-Backbone interact. energy: -1.240 local terms energy: -110.593048 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 12.105 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -269.426284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.426284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.004746 (E_RNA) where: Base-Base interactions energy: -170.922 where: short stacking energy: -79.917 Base-Backbone interact. energy: 4.086 local terms energy: -112.168323 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.396 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -352.168152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.168152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.610509 (E_RNA) where: Base-Base interactions energy: -228.090 where: short stacking energy: -109.274 Base-Backbone interact. energy: -0.253 local terms energy: -127.267843 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -284.140324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.140324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028508 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -86.476 Base-Backbone interact. energy: 0.891 local terms energy: -117.293683 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -230.462242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.462242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.746460 (E_RNA) where: Base-Base interactions energy: -139.384 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.181 local terms energy: -98.180598 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 7.284 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -260.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.220384 (E_RNA) where: Base-Base interactions energy: -174.530 where: short stacking energy: -68.495 Base-Backbone interact. energy: -1.045 local terms energy: -93.645353 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.067488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.067488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.968731 (E_RNA) where: Base-Base interactions energy: -185.845 where: short stacking energy: -81.148 Base-Backbone interact. energy: 4.491 local terms energy: -102.614760 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -211.951746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.120957 (E_RNA) where: Base-Base interactions energy: -124.395 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.926 local terms energy: -95.800388 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 9.169 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -338.021795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.021795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703531 (E_RNA) where: Base-Base interactions energy: -223.213 where: short stacking energy: -96.492 Base-Backbone interact. energy: -2.596 local terms energy: -131.894938 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -330.857510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.857510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.633048 (E_RNA) where: Base-Base interactions energy: -237.049 where: short stacking energy: -93.789 Base-Backbone interact. energy: -0.106 local terms energy: -104.477375 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. 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: -314.926134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.926134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.041627 (E_RNA) where: Base-Base interactions energy: -197.955 where: short stacking energy: -94.763 Base-Backbone interact. energy: 0.685 local terms energy: -127.771187 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 10.115 (S_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: -389.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.585716 (E_RNA) where: Base-Base interactions energy: -278.435 where: short stacking energy: -102.141 Base-Backbone interact. energy: -1.054 local terms energy: -111.096522 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -20.522 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -329.085546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.085546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.814784 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -95.257 Base-Backbone interact. energy: 0.181 local terms energy: -116.268980 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -296.871361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.871361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.860146 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.185 local terms energy: -123.168398 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. 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: -303.496890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.496890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.407645 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -92.483 Base-Backbone interact. energy: 0.481 local terms energy: -116.352207 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -21.051 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -323.899039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.899039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089385 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -85.721 Base-Backbone interact. energy: -1.678 local terms energy: -105.439773 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -225.476259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.476259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.301524 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -72.159 Base-Backbone interact. energy: -0.463 local terms energy: -98.780913 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -264.755415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.755415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.624319 (E_RNA) where: Base-Base interactions energy: -175.973 where: short stacking energy: -76.170 Base-Backbone interact. energy: -0.759 local terms energy: -93.892443 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -334.839874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.839874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.154879 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -104.581 Base-Backbone interact. energy: 0.439 local terms energy: -125.177869 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 16.315 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -320.663828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.899137 (E_RNA) where: Base-Base interactions energy: -195.999 where: short stacking energy: -88.228 Base-Backbone interact. energy: -1.321 local terms energy: -138.578514 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 15.235 (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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -408.727402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.727402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.038382 (E_RNA) where: Base-Base interactions energy: -288.639 where: short stacking energy: -108.060 Base-Backbone interact. energy: 2.873 local terms energy: -123.272012 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -25.587 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -279.865254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.865254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.282977 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -87.940 Base-Backbone interact. energy: -0.665 local terms energy: -117.478710 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 10.418 (S_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: 4 Temperature: 1.100000 Total energy: -344.294012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.294012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.472515 (E_RNA) where: Base-Base interactions energy: -232.730 where: short stacking energy: -99.987 Base-Backbone interact. energy: -1.312 local terms energy: -118.430578 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 8.179 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -303.782251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.782251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.815916 (E_RNA) where: Base-Base interactions energy: -199.755 where: short stacking energy: -95.039 Base-Backbone interact. energy: 0.994 local terms energy: -113.054925 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 8.034 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -345.611400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244955 (E_RNA) where: Base-Base interactions energy: -217.457 where: short stacking energy: -98.282 Base-Backbone interact. energy: -0.390 local terms energy: -129.398214 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -303.162847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.162847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.466143 (E_RNA) where: Base-Base interactions energy: -209.879 where: short stacking energy: -84.268 Base-Backbone interact. energy: 0.628 local terms energy: -94.215172 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -306.039384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.039384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.639781 (E_RNA) where: Base-Base interactions energy: -211.870 where: short stacking energy: -84.550 Base-Backbone interact. energy: 4.908 local terms energy: -101.677807 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -2.805 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -181.760759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.760759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.116015 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -32.226 Base-Backbone interact. energy: 2.370 local terms energy: -98.250566 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: 6.599 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -368.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.377517 (E_RNA) where: Base-Base interactions energy: -229.303 where: short stacking energy: -98.267 Base-Backbone interact. energy: -1.149 local terms energy: -145.925806 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 7.653 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -457.728275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.728275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.047411 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.474 local terms energy: -148.939983 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -33.765 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -294.598101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.475457 (E_RNA) where: Base-Base interactions energy: -181.207 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.278 local terms energy: -131.990796 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 18.877 (S_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: 5 Temperature: 1.050000 Total energy: -372.493804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.493804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.174773 (E_RNA) where: Base-Base interactions energy: -253.528 where: short stacking energy: -95.853 Base-Backbone interact. energy: 5.164 local terms energy: -129.810782 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -297.482493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.482493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.435861 (E_RNA) where: Base-Base interactions energy: -186.187 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.443 local terms energy: -113.805914 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -336.013228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.013228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483378 (E_RNA) where: Base-Base interactions energy: -230.757 where: short stacking energy: -106.319 Base-Backbone interact. energy: -1.700 local terms energy: -105.026364 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -313.158282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323820 (E_RNA) where: Base-Base interactions energy: -207.551 where: short stacking energy: -96.323 Base-Backbone interact. energy: -0.409 local terms energy: -106.363550 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -330.016077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.767104 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -87.407 Base-Backbone interact. energy: -1.525 local terms energy: -106.789265 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -295.143155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.143155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840341 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -84.422 Base-Backbone interact. energy: 3.011 local terms energy: -98.599827 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -286.341770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571816 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.712 local terms energy: -113.452963 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -442.545758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.545758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.582685 (E_RNA) where: Base-Base interactions energy: -310.192 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.029 local terms energy: -132.362214 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -371.241515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.241515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.102249 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.564 local terms energy: -127.984408 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 6.861 (S_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: 6 Temperature: 1.000000 Total energy: -387.394548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.018553 (E_RNA) where: Base-Base interactions energy: -250.447 where: short stacking energy: -102.648 Base-Backbone interact. energy: -0.864 local terms energy: -138.706914 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 2.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -280.087639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.087639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.969764 (E_RNA) where: Base-Base interactions energy: -183.396 where: short stacking energy: -85.101 Base-Backbone interact. energy: 0.674 local terms energy: -119.247463 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 21.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -350.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762301 (E_RNA) where: Base-Base interactions energy: -217.264 where: short stacking energy: -88.435 Base-Backbone interact. energy: -1.446 local terms energy: -132.052052 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -18.676 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: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -261.964227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.964227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.650140 (E_RNA) where: Base-Base interactions energy: -155.096 where: short stacking energy: -64.131 Base-Backbone interact. energy: -0.755 local terms energy: -108.799087 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -364.052398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.052398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.782466 (E_RNA) where: Base-Base interactions energy: -245.605 where: short stacking energy: -101.248 Base-Backbone interact. energy: 1.313 local terms energy: -120.489876 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -23.152 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -339.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.562696 (E_RNA) where: Base-Base interactions energy: -220.275 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.379 local terms energy: -122.908761 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -285.092064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.438079 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -81.049 Base-Backbone interact. energy: 1.220 local terms energy: -91.489219 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -276.156494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.398403 (E_RNA) where: Base-Base interactions energy: -194.100 where: short stacking energy: -82.607 Base-Backbone interact. energy: -0.727 local terms energy: -85.571908 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 4.242 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -455.014138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.014138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.096745 (E_RNA) where: Base-Base interactions energy: -313.158 where: short stacking energy: -125.715 Base-Backbone interact. energy: 0.402 local terms energy: -143.340995 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -29.310 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -399.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.992549 (E_RNA) where: Base-Base interactions energy: -273.619 where: short stacking energy: -86.911 Base-Backbone interact. energy: -0.680 local terms energy: -130.693226 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -355.178213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.178213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.596625 (E_RNA) where: Base-Base interactions energy: -220.851 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.926 local terms energy: -141.819353 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -377.802898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.802898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.266069 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -95.258 Base-Backbone interact. energy: 1.277 local terms energy: -135.084406 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -26.692 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -265.062017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.062017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.269141 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -79.579 Base-Backbone interact. energy: -2.839 local terms energy: -113.885407 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 22.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -382.409820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.646090 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -108.246 Base-Backbone interact. energy: -1.085 local terms energy: -116.741381 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -27.615 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -277.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.075061 (E_RNA) where: Base-Base interactions energy: -185.725 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.772 local terms energy: -98.577974 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 7.364 (S_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: 7 Temperature: 1.250000 Total energy: -332.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.845952 (E_RNA) where: Base-Base interactions energy: -217.532 where: short stacking energy: -92.794 Base-Backbone interact. energy: 0.918 local terms energy: -119.232613 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -272.497236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.386239 (E_RNA) where: Base-Base interactions energy: -176.294 where: short stacking energy: -65.757 Base-Backbone interact. energy: 0.000 local terms energy: -97.092260 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -7.772 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -302.512863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.352648 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.653 local terms energy: -100.164649 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -436.131321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.131321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.230449 (E_RNA) where: Base-Base interactions energy: -297.418 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.331 local terms energy: -138.481302 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -26.211 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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -411.324152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.324152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.729571 (E_RNA) where: Base-Base interactions energy: -291.717 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.406 local terms energy: -128.606762 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -362.823522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.823522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.772520 (E_RNA) where: Base-Base interactions energy: -239.061 where: short stacking energy: -111.322 Base-Backbone interact. energy: -1.331 local terms energy: -129.380994 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -384.685066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.183995 (E_RNA) where: Base-Base interactions energy: -270.211 where: short stacking energy: -122.778 Base-Backbone interact. energy: -0.477 local terms energy: -114.496497 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -377.762225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.762225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718952 (E_RNA) where: Base-Base interactions energy: -256.439 where: short stacking energy: -104.819 Base-Backbone interact. energy: 6.986 local terms energy: -129.266203 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -21.232 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -294.392055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.392055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.261468 (E_RNA) where: Base-Base interactions energy: -198.247 where: short stacking energy: -75.718 Base-Backbone interact. energy: -0.199 local terms energy: -111.815155 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 15.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -329.841253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.532124 (E_RNA) where: Base-Base interactions energy: -217.330 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.215 local terms energy: -113.417204 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -320.756187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.012219 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -93.730 Base-Backbone interact. energy: 1.939 local terms energy: -113.776008 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 5.256 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -336.041564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.041564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.323364 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.861 local terms energy: -113.637152 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -254.419775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.419775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.059596 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.389 local terms energy: -98.688766 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -438.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.354809 (E_RNA) where: Base-Base interactions energy: -312.639 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.494 local terms energy: -125.222014 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -382.935394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.935394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.514995 (E_RNA) where: Base-Base interactions energy: -258.237 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.442 local terms energy: -131.835616 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -410.635701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.948672 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -129.512 Base-Backbone interact. energy: -2.810 local terms energy: -132.973032 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -410.640913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.640913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.950732 (E_RNA) where: Base-Base interactions energy: -283.167 where: short stacking energy: -114.818 Base-Backbone interact. energy: 1.474 local terms energy: -129.257657 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -367.070262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.070262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.497436 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -111.792 Base-Backbone interact. energy: 5.757 local terms energy: -122.208272 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -339.044822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.044822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.919712 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -86.171 Base-Backbone interact. energy: -0.446 local terms energy: -114.449664 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -246.547727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.547727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588687 (E_RNA) where: Base-Base interactions energy: -155.297 where: short stacking energy: -64.016 Base-Backbone interact. energy: -1.055 local terms energy: -99.237533 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 9.041 (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: 9 Temperature: 1.250000 Total energy: -307.585942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.585942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.059356 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -67.424 Base-Backbone interact. energy: -0.223 local terms energy: -108.412377 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -342.339908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.339908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.838803 (E_RNA) where: Base-Base interactions energy: -226.020 where: short stacking energy: -95.841 Base-Backbone interact. energy: -1.431 local terms energy: -121.388609 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -267.165092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.165092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.217974 (E_RNA) where: Base-Base interactions energy: -175.683 where: short stacking energy: -77.010 Base-Backbone interact. energy: 0.173 local terms energy: -95.707979 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 4.053 (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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -438.517335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.517335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.099915 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -111.107 Base-Backbone interact. energy: -1.125 local terms energy: -134.210752 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -23.516 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -383.156900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.156900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123581 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -109.952 Base-Backbone interact. energy: 0.736 local terms energy: -127.572642 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 6.967 (S_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: 10 Temperature: 1.000000 Total energy: -439.760261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.760261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.214613 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.431 local terms energy: -138.477763 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -388.670418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.670418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.614104 (E_RNA) where: Base-Base interactions energy: -284.452 where: short stacking energy: -110.141 Base-Backbone interact. energy: -2.624 local terms energy: -110.537931 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -360.712579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.232167 (E_RNA) where: Base-Base interactions energy: -228.924 where: short stacking energy: -110.567 Base-Backbone interact. energy: -0.332 local terms energy: -132.976775 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -355.293917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.293917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904860 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -109.366 Base-Backbone interact. energy: 0.524 local terms energy: -115.232422 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -346.936678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.936678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.432341 (E_RNA) where: Base-Base interactions energy: -237.368 where: short stacking energy: -106.896 Base-Backbone interact. energy: -1.480 local terms energy: -108.583918 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.576 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -268.865612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.865612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.959945 (E_RNA) where: Base-Base interactions energy: -186.549 where: short stacking energy: -75.456 Base-Backbone interact. energy: -0.626 local terms energy: -93.785141 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -339.273700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.939966 (E_RNA) where: Base-Base interactions energy: -229.751 where: short stacking energy: -101.544 Base-Backbone interact. energy: 1.237 local terms energy: -113.425555 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -271.991054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.991054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.712375 (E_RNA) where: Base-Base interactions energy: -187.764 where: short stacking energy: -74.069 Base-Backbone interact. energy: -1.464 local terms energy: -88.484437 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -449.672088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.672088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.798756 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -115.516 Base-Backbone interact. energy: -0.900 local terms energy: -128.971709 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -24.082 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -432.919455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.092028 (E_RNA) where: Base-Base interactions energy: -295.106 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.146 local terms energy: -137.840355 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -377.299408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.299408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335960 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -108.034 Base-Backbone interact. energy: -1.334 local terms energy: -137.081832 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -30.481 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -370.569719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.569719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380919 (E_RNA) where: Base-Base interactions energy: -252.633 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.781 local terms energy: -128.966504 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -371.746422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.888169 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.820 local terms energy: -128.713124 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -360.466000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.466000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.028633 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.746 local terms energy: -123.013640 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -341.503985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.503985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.790502 (E_RNA) where: Base-Base interactions energy: -225.114 where: short stacking energy: -98.555 Base-Backbone interact. energy: 5.708 local terms energy: -122.385037 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -22.446 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: 11 Temperature: 1.250000 Total energy: -304.434240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.434240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.941035 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -92.524 Base-Backbone interact. energy: -1.009 local terms energy: -101.640431 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -234.571928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.571928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.609966 (E_RNA) where: Base-Base interactions energy: -143.003 where: short stacking energy: -64.012 Base-Backbone interact. energy: -0.384 local terms energy: -104.222907 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 13.038 (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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -262.480362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.480362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.597361 (E_RNA) where: Base-Base interactions energy: -167.787 where: short stacking energy: -78.024 Base-Backbone interact. energy: -0.412 local terms energy: -97.398715 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -445.906614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.942687 (E_RNA) where: Base-Base interactions energy: -319.904 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.445 local terms energy: -125.593918 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -27.498 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: 10 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -446.174464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.174464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.519761 (E_RNA) where: Base-Base interactions energy: -309.034 where: short stacking energy: -120.015 Base-Backbone interact. energy: -1.313 local terms energy: -136.172765 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -399.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.219449 (E_RNA) where: Base-Base interactions energy: -264.542 where: short stacking energy: -125.630 Base-Backbone interact. energy: 0.342 local terms energy: -139.019950 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -381.679840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.679840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.366437 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -98.012 Base-Backbone interact. energy: -1.412 local terms energy: -122.875795 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 14.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -384.330788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.330788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039242 (E_RNA) where: Base-Base interactions energy: -260.068 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.117 local terms energy: -124.854834 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -346.914998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.822279 (E_RNA) where: Base-Base interactions energy: -217.682 where: short stacking energy: -88.552 Base-Backbone interact. energy: 1.288 local terms energy: -131.427923 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -351.932550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.932550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.198772 (E_RNA) where: Base-Base interactions energy: -237.789 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.639 local terms energy: -113.771171 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.514 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -320.858499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.858499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.745036 (E_RNA) where: Base-Base interactions energy: -212.389 where: short stacking energy: -93.763 Base-Backbone interact. energy: 0.190 local terms energy: -111.546747 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -276.961516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.961516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.980589 (E_RNA) where: Base-Base interactions energy: -181.162 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.633 local terms energy: -100.185245 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 5.019 (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: 12 Temperature: 1.350000 Total energy: -226.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.598024 (E_RNA) where: Base-Base interactions energy: -142.650 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.186 local terms energy: -93.761818 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -449.304841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.304841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.662691 (E_RNA) where: Base-Base interactions energy: -312.538 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.576 local terms energy: -136.548760 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -30.105 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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -450.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744180 (E_RNA) where: Base-Base interactions energy: -308.108 where: short stacking energy: -123.248 Base-Backbone interact. energy: 0.170 local terms energy: -142.806297 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -387.534799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599504 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -108.272 Base-Backbone interact. energy: -1.812 local terms energy: -138.726297 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -390.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.905517 (E_RNA) where: Base-Base interactions energy: -268.557 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.937 local terms energy: -134.411254 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 13.131 (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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -381.453239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.453239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376075 (E_RNA) where: Base-Base interactions energy: -253.622 where: short stacking energy: -115.557 Base-Backbone interact. energy: -1.100 local terms energy: -133.654573 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -359.093350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.093350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.988775 (E_RNA) where: Base-Base interactions energy: -239.038 where: short stacking energy: -95.903 Base-Backbone interact. energy: 1.293 local terms energy: -122.243037 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -346.240520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.240520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.068326 (E_RNA) where: Base-Base interactions energy: -231.092 where: short stacking energy: -101.400 Base-Backbone interact. energy: 0.004 local terms energy: -119.979941 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 4.828 (S_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: 13 Temperature: 1.250000 Total energy: -353.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.365311 (E_RNA) where: Base-Base interactions energy: -236.914 where: short stacking energy: -96.721 Base-Backbone interact. energy: -0.471 local terms energy: -115.980916 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -22.606 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: 13 Temperature: 1.300000 Total energy: -303.783110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.783110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.126444 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -91.252 Base-Backbone interact. energy: 3.849 local terms energy: -104.556176 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -259.709956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.709956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.018033 (E_RNA) where: Base-Base interactions energy: -154.445 where: short stacking energy: -72.045 Base-Backbone interact. energy: -1.485 local terms energy: -110.087697 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -450.272949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.272949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.860442 (E_RNA) where: Base-Base interactions energy: -298.971 where: short stacking energy: -125.065 Base-Backbone interact. energy: -1.724 local terms energy: -150.166187 where: bonds (distance) C4'-P energy: -35.708 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -30.434 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: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -440.589804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.589804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.974928 (E_RNA) where: Base-Base interactions energy: -292.902 where: short stacking energy: -126.060 Base-Backbone interact. energy: -1.524 local terms energy: -146.548746 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -401.034184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.034184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.346179 (E_RNA) where: Base-Base interactions energy: -281.438 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.949 local terms energy: -124.959399 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -378.342447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.342447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.237002 (E_RNA) where: Base-Base interactions energy: -271.522 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.854 local terms energy: -117.861288 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 11.895 (S_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: -362.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927475 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -97.349 Base-Backbone interact. energy: 2.298 local terms energy: -116.583410 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 2.157 (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: 14 Temperature: 1.150000 Total energy: -378.322916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.345442 (E_RNA) where: Base-Base interactions energy: -246.799 where: short stacking energy: -97.194 Base-Backbone interact. energy: -1.134 local terms energy: -135.411975 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -383.320576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.596772 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.854 local terms energy: -123.544141 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -324.487363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.487363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.326053 (E_RNA) where: Base-Base interactions energy: -213.947 where: short stacking energy: -84.325 Base-Backbone interact. energy: 2.238 local terms energy: -119.617051 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -287.940180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.755440 (E_RNA) where: Base-Base interactions energy: -191.834 where: short stacking energy: -75.375 Base-Backbone interact. energy: -1.268 local terms energy: -101.653505 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -288.864572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.864572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.073372 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.378 local terms energy: -113.480266 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -447.986655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.986655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.308895 (E_RNA) where: Base-Base interactions energy: -313.149 where: short stacking energy: -129.580 Base-Backbone interact. energy: -0.706 local terms energy: -134.454281 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -28.317 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: 15 Temperature: 0.950000 Total energy: -454.032276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.337755 (E_RNA) where: Base-Base interactions energy: -307.172 where: short stacking energy: -126.123 Base-Backbone interact. energy: 0.690 local terms energy: -147.856562 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -30.690 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -412.221847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.221847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.388792 (E_RNA) where: Base-Base interactions energy: -271.897 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.670 local terms energy: -141.822308 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -392.558202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.972484 (E_RNA) where: Base-Base interactions energy: -288.953 where: short stacking energy: -113.076 Base-Backbone interact. energy: 0.298 local terms energy: -117.317208 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -360.493766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.493766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.803500 (E_RNA) where: Base-Base interactions energy: -243.704 where: short stacking energy: -112.819 Base-Backbone interact. energy: 0.693 local terms energy: -122.792090 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -374.700996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.700996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060353 (E_RNA) where: Base-Base interactions energy: -259.667 where: short stacking energy: -106.743 Base-Backbone interact. energy: 3.680 local terms energy: -126.073277 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 7.359 (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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -339.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.489959 (E_RNA) where: Base-Base interactions energy: -216.836 where: short stacking energy: -101.165 Base-Backbone interact. energy: 3.389 local terms energy: -129.042451 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -325.343318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.406914 (E_RNA) where: Base-Base interactions energy: -203.238 where: short stacking energy: -87.132 Base-Backbone interact. energy: -1.073 local terms energy: -126.095968 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 5.064 (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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -317.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.119423 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -83.181 Base-Backbone interact. energy: -0.812 local terms energy: -94.994201 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -260.848815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.848815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.488678 (E_RNA) where: Base-Base interactions energy: -171.393 where: short stacking energy: -65.549 Base-Backbone interact. energy: -1.590 local terms energy: -95.505845 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -459.807938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.045891 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -132.576 Base-Backbone interact. energy: -1.376 local terms energy: -143.031749 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -426.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237112 (E_RNA) where: Base-Base interactions energy: -298.923 where: short stacking energy: -111.859 Base-Backbone interact. energy: -1.709 local terms energy: -126.604912 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -30.882 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -416.224899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.224899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.871250 (E_RNA) where: Base-Base interactions energy: -295.391 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.955 local terms energy: -131.435566 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 9.646 (S_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: 16 Temperature: 1.050000 Total energy: -392.228924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.228924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.671649 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -105.579 Base-Backbone interact. energy: -1.203 local terms energy: -124.000390 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -363.821640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.632670 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -101.141 Base-Backbone interact. energy: -1.275 local terms energy: -139.086258 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -388.064400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655878 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -100.192 Base-Backbone interact. energy: 1.176 local terms energy: -137.901161 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -327.000798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.000798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.707231 (E_RNA) where: Base-Base interactions energy: -214.191 where: short stacking energy: -98.683 Base-Backbone interact. energy: 1.255 local terms energy: -116.771842 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -321.893037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.893037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.972433 (E_RNA) where: Base-Base interactions energy: -208.187 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.944 local terms energy: -115.841270 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -311.074412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.074412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168282 (E_RNA) where: Base-Base interactions energy: -211.739 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.365 local terms energy: -102.064586 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 3.094 (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: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -260.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.795922 (E_RNA) where: Base-Base interactions energy: -173.247 where: short stacking energy: -62.304 Base-Backbone interact. energy: 0.209 local terms energy: -87.757839 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -452.109173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.109173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.290644 (E_RNA) where: Base-Base interactions energy: -306.428 where: short stacking energy: -138.302 Base-Backbone interact. energy: 1.342 local terms energy: -147.204612 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -438.866390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.866390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.102981 (E_RNA) where: Base-Base interactions energy: -296.057 where: short stacking energy: -117.289 Base-Backbone interact. energy: -1.065 local terms energy: -141.981232 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -30.135 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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -415.522773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.522773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.181846 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.327 local terms energy: -128.814382 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 15.659 (S_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: 17 Temperature: 1.050000 Total energy: -400.781977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.781977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.882673 (E_RNA) where: Base-Base interactions energy: -283.454 where: short stacking energy: -108.736 Base-Backbone interact. energy: -1.636 local terms energy: -118.793200 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -346.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224864 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.308 local terms energy: -115.913286 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -348.820166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.820166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.900191 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.602 local terms energy: -117.664415 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -346.555481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918458 (E_RNA) where: Base-Base interactions energy: -229.954 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.711 local terms energy: -120.253401 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -332.158453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.250003 (E_RNA) where: Base-Base interactions energy: -220.003 where: short stacking energy: -88.685 Base-Backbone interact. energy: 1.817 local terms energy: -119.064077 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 5.092 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -314.808640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.808640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.507163 (E_RNA) where: Base-Base interactions energy: -213.047 where: short stacking energy: -84.938 Base-Backbone interact. energy: -1.450 local terms energy: -102.010821 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -12.117 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -258.003836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.003836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887755 (E_RNA) where: Base-Base interactions energy: -168.055 where: short stacking energy: -74.264 Base-Backbone interact. energy: -0.783 local terms energy: -91.050102 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -455.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.459005 (E_RNA) where: Base-Base interactions energy: -312.910 where: short stacking energy: -138.352 Base-Backbone interact. energy: 1.019 local terms energy: -143.567129 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -31.774 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: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -446.027974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.262137 (E_RNA) where: Base-Base interactions energy: -304.273 where: short stacking energy: -123.013 Base-Backbone interact. energy: -0.625 local terms energy: -141.364972 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -34.531 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: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -402.759351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.759351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.080317 (E_RNA) where: Base-Base interactions energy: -291.141 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.593 local terms energy: -121.346558 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 10.321 (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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -388.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.688612 (E_RNA) where: Base-Base interactions energy: -271.075 where: short stacking energy: -100.343 Base-Backbone interact. energy: -2.092 local terms energy: -118.521484 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -376.749183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.749183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.086507 (E_RNA) where: Base-Base interactions energy: -255.434 where: short stacking energy: -113.744 Base-Backbone interact. energy: -0.267 local terms energy: -127.385831 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -358.990211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.990211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.509041 (E_RNA) where: Base-Base interactions energy: -235.663 where: short stacking energy: -94.182 Base-Backbone interact. energy: -2.067 local terms energy: -121.778716 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -23.242 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -361.996108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.996108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106707 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -92.525 Base-Backbone interact. energy: -1.321 local terms energy: -103.339401 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 5.111 (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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -316.820061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.017827 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -89.305 Base-Backbone interact. energy: 1.320 local terms energy: -103.798632 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -272.302690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.302690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.920917 (E_RNA) where: Base-Base interactions energy: -190.311 where: short stacking energy: -85.875 Base-Backbone interact. energy: -1.543 local terms energy: -94.067533 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 13.618 (S_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: 18 Temperature: 1.350000 Total energy: -293.605322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.772838 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -77.244 Base-Backbone interact. energy: 0.882 local terms energy: -98.989037 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -463.476298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.476298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.655868 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -138.801 Base-Backbone interact. energy: 1.172 local terms energy: -143.218198 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 1.180 (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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -427.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.236817 (E_RNA) where: Base-Base interactions energy: -306.186 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.310 local terms energy: -134.740581 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 13.396 (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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -420.435707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.435707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.708470 (E_RNA) where: Base-Base interactions energy: -301.260 where: short stacking energy: -124.875 Base-Backbone interact. energy: -1.028 local terms energy: -118.420695 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -29.082 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: 19 Temperature: 1.050000 Total energy: -395.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721509 (E_RNA) where: Base-Base interactions energy: -273.152 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.209 local terms energy: -127.360496 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 4.751 (S_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: -373.689748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.689748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006095 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.453 local terms energy: -130.913018 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 4.316 (S_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: 19 Temperature: 1.150000 Total energy: -348.726581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.726581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.766681 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -79.344 Base-Backbone interact. energy: -1.407 local terms energy: -125.365343 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -361.296657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.173258 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -95.377 Base-Backbone interact. energy: 0.066 local terms energy: -110.018589 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -327.251171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.251171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.013032 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -87.117 Base-Backbone interact. energy: -2.433 local terms energy: -108.870948 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -296.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559589 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -81.670 Base-Backbone interact. energy: -1.129 local terms energy: -94.120242 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -287.359649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.359649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.702149 (E_RNA) where: Base-Base interactions energy: -191.953 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.453 local terms energy: -96.296226 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -9.985 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -459.268042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.268042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.648722 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -118.274 Base-Backbone interact. energy: 0.237 local terms energy: -134.203537 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -27.336 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -427.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.999722 (E_RNA) where: Base-Base interactions energy: -306.462 where: short stacking energy: -123.325 Base-Backbone interact. energy: -0.520 local terms energy: -136.018169 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -412.599571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.599571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.471348 (E_RNA) where: Base-Base interactions energy: -287.807 where: short stacking energy: -119.965 Base-Backbone interact. energy: -2.549 local terms energy: -130.115690 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -406.681017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.681017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.993638 (E_RNA) where: Base-Base interactions energy: -271.240 where: short stacking energy: -115.872 Base-Backbone interact. energy: -0.210 local terms energy: -135.543653 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -25.327 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -371.736110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.736110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675495 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -101.922 Base-Backbone interact. energy: -1.897 local terms energy: -130.546415 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -337.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.237227 (E_RNA) where: Base-Base interactions energy: -225.646 where: short stacking energy: -95.689 Base-Backbone interact. energy: -1.893 local terms energy: -114.698822 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 4.317 (S_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: 20 Temperature: 1.200000 Total energy: -368.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554534 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -108.933 Base-Backbone interact. energy: -1.361 local terms energy: -121.040415 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -305.066927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.117345 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -89.283 Base-Backbone interact. energy: -1.752 local terms energy: -109.932700 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 7.050 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -306.564692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.564692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.406882 (E_RNA) where: Base-Base interactions energy: -201.389 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.699 local terms energy: -106.319471 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -305.197782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.197782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.362835 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -87.993 Base-Backbone interact. energy: -1.025 local terms energy: -100.790761 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -488.398835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.398835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681379 (E_RNA) where: Base-Base interactions energy: -341.218 where: short stacking energy: -140.007 Base-Backbone interact. energy: 1.558 local terms energy: -149.021732 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -413.011009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770099 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -138.330 Base-Backbone interact. energy: 2.412 local terms energy: -147.888229 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 5.759 (S_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: 21 Temperature: 1.000000 Total energy: -404.229088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.229088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.593397 (E_RNA) where: Base-Base interactions energy: -288.615 where: short stacking energy: -115.643 Base-Backbone interact. energy: 0.482 local terms energy: -129.461194 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 13.364 (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: 21 Temperature: 1.050000 Total energy: -411.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.044816 (E_RNA) where: Base-Base interactions energy: -289.345 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.701 local terms energy: -121.997979 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -26.805 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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -357.070647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.070647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.367664 (E_RNA) where: Base-Base interactions energy: -229.310 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.590 local terms energy: -134.467769 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -338.458727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.458727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.058475 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -95.869 Base-Backbone interact. energy: -1.184 local terms energy: -109.791541 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -334.016645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.270287 (E_RNA) where: Base-Base interactions energy: -210.446 where: short stacking energy: -93.489 Base-Backbone interact. energy: 0.415 local terms energy: -128.239011 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -321.835333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.265095 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -99.758 Base-Backbone interact. energy: -2.149 local terms energy: -97.199055 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -268.862665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.862665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280398 (E_RNA) where: Base-Base interactions energy: -162.391 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.964 local terms energy: -111.925265 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 6.418 (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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -302.371435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.371435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.404606 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -82.557 Base-Backbone interact. energy: 0.174 local terms energy: -120.525498 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 7.033 (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: 22 Temperature: 0.900000 Total energy: -472.409111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.409111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.593692 (E_RNA) where: Base-Base interactions energy: -322.998 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.089 local terms energy: -149.506915 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -34.965 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -415.900687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.900687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.890133 (E_RNA) where: Base-Base interactions energy: -276.224 where: short stacking energy: -122.224 Base-Backbone interact. energy: -2.029 local terms energy: -144.637408 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -419.651596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.651596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.995644 (E_RNA) where: Base-Base interactions energy: -301.714 where: short stacking energy: -107.012 Base-Backbone interact. energy: 0.483 local terms energy: -133.764676 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 15.344 (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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -412.955341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.955341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.202506 (E_RNA) where: Base-Base interactions energy: -282.097 where: short stacking energy: -110.932 Base-Backbone interact. energy: -0.628 local terms energy: -130.476958 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -350.438046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452941 (E_RNA) where: Base-Base interactions energy: -231.329 where: short stacking energy: -115.617 Base-Backbone interact. energy: -1.018 local terms energy: -126.106331 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -336.124803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.124803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534602 (E_RNA) where: Base-Base interactions energy: -234.224 where: short stacking energy: -105.933 Base-Backbone interact. energy: 2.258 local terms energy: -106.568407 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -330.914126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.914126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.992127 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -94.726 Base-Backbone interact. energy: 4.019 local terms energy: -118.001064 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 4.078 (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: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -326.222383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.222383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143453 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -103.599 Base-Backbone interact. energy: 1.048 local terms energy: -104.714394 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -271.668492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.668492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.408852 (E_RNA) where: Base-Base interactions energy: -169.292 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.833 local terms energy: -110.284166 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 8.740 (S_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: 22 Temperature: 1.350000 Total energy: -277.838954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.838954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423777 (E_RNA) where: Base-Base interactions energy: -184.700 where: short stacking energy: -73.096 Base-Backbone interact. energy: -1.425 local terms energy: -98.298608 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -471.218120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.218120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.593212 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -130.712 Base-Backbone interact. energy: -1.614 local terms energy: -149.970399 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -31.118 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: 23 Temperature: 0.950000 Total energy: -421.561811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.561811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.156313 (E_RNA) where: Base-Base interactions energy: -290.720 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.980 local terms energy: -144.456455 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -400.524127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.524127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.229907 (E_RNA) where: Base-Base interactions energy: -273.240 where: short stacking energy: -107.124 Base-Backbone interact. energy: 1.223 local terms energy: -129.213318 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -382.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.149494 (E_RNA) where: Base-Base interactions energy: -256.878 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.147 local terms energy: -125.124537 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -371.485504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.485504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015669 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -113.500 Base-Backbone interact. energy: 0.015 local terms energy: -128.242658 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -351.161687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.161687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.733606 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -99.020 Base-Backbone interact. energy: 5.980 local terms energy: -118.765775 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -321.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174065 (E_RNA) where: Base-Base interactions energy: -200.366 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.978 local terms energy: -123.829302 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -314.654769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.654769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860416 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.736 local terms energy: -117.827714 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -265.733394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.733394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.084953 (E_RNA) where: Base-Base interactions energy: -160.951 where: short stacking energy: -68.007 Base-Backbone interact. energy: -1.091 local terms energy: -110.042350 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 6.352 (S_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: 23 Temperature: 1.350000 Total energy: -286.700276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.150768 (E_RNA) where: Base-Base interactions energy: -199.055 where: short stacking energy: -75.746 Base-Backbone interact. energy: 0.494 local terms energy: -91.589759 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -464.092905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673998 (E_RNA) where: Base-Base interactions energy: -322.819 where: short stacking energy: -146.983 Base-Backbone interact. energy: -1.205 local terms energy: -140.650119 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -32.729 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: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -427.613752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.613752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.352724 (E_RNA) where: Base-Base interactions energy: -288.285 where: short stacking energy: -128.440 Base-Backbone interact. energy: -3.164 local terms energy: -144.904200 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 8.739 (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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -429.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.318932 (E_RNA) where: Base-Base interactions energy: -290.325 where: short stacking energy: -108.832 Base-Backbone interact. energy: -1.757 local terms energy: -138.236832 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -28.326 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: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -404.071472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.071472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.358034 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -114.791 Base-Backbone interact. energy: 1.242 local terms energy: -132.777937 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -348.207759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.207759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.392367 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -102.761 Base-Backbone interact. energy: 2.519 local terms energy: -116.370767 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -23.201 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -349.490548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.490548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934371 (E_RNA) where: Base-Base interactions energy: -221.137 where: short stacking energy: -86.110 Base-Backbone interact. energy: -0.654 local terms energy: -132.143937 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -36.550 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -338.434460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.428154 (E_RNA) where: Base-Base interactions energy: -234.950 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.851 local terms energy: -108.626286 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -319.869392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.869392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860602 (E_RNA) where: Base-Base interactions energy: -211.294 where: short stacking energy: -93.803 Base-Backbone interact. energy: 0.142 local terms energy: -113.708637 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -308.702790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.702790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.072226 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -69.668 Base-Backbone interact. energy: 3.477 local terms energy: -105.870625 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -253.420947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.420947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.614209 (E_RNA) where: Base-Base interactions energy: -165.153 where: short stacking energy: -70.961 Base-Backbone interact. energy: -1.539 local terms energy: -94.922942 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -10.857 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -456.016034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.016034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.375774 (E_RNA) where: Base-Base interactions energy: -307.429 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.466 local terms energy: -148.480831 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -443.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.448660 (E_RNA) where: Base-Base interactions energy: -311.706 where: short stacking energy: -132.220 Base-Backbone interact. energy: -1.408 local terms energy: -131.334501 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.493 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -400.583451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.583451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.462344 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -115.405 Base-Backbone interact. energy: -1.240 local terms energy: -127.457975 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -373.703761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.703761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.518388 (E_RNA) where: Base-Base interactions energy: -256.506 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.881 local terms energy: -122.131868 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 5.815 (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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -384.908180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.908180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.902963 (E_RNA) where: Base-Base interactions energy: -264.382 where: short stacking energy: -98.913 Base-Backbone interact. energy: 0.225 local terms energy: -124.746365 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -352.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.946201 (E_RNA) where: Base-Base interactions energy: -226.867 where: short stacking energy: -88.272 Base-Backbone interact. energy: -1.630 local terms energy: -131.449498 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 7.334 (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: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -336.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.105335 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -93.728 Base-Backbone interact. energy: -2.933 local terms energy: -129.033742 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 5.951 (S_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: 25 Temperature: 1.250000 Total energy: -311.661960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.292323 (E_RNA) where: Base-Base interactions energy: -204.156 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.769 local terms energy: -109.367409 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -309.198285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.198285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.271381 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -76.492 Base-Backbone interact. energy: 2.986 local terms energy: -118.710523 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 4.073 (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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -221.454032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.454032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.251400 (E_RNA) where: Base-Base interactions energy: -132.371 where: short stacking energy: -63.833 Base-Backbone interact. energy: -1.523 local terms energy: -95.357371 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -13.358 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. 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: -463.911762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.911762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.381963 (E_RNA) where: Base-Base interactions energy: -325.162 where: short stacking energy: -134.653 Base-Backbone interact. energy: 3.144 local terms energy: -142.363965 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -30.145 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: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -443.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.905805 (E_RNA) where: Base-Base interactions energy: -310.058 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.824 local terms energy: -133.023676 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -413.303745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.303745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.338954 (E_RNA) where: Base-Base interactions energy: -276.803 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.830 local terms energy: -140.705375 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 5.035 (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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -381.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.697030 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -107.173 Base-Backbone interact. energy: -1.558 local terms energy: -119.500275 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -20.267 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: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -386.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817358 (E_RNA) where: Base-Base interactions energy: -259.060 where: short stacking energy: -105.417 Base-Backbone interact. energy: -1.028 local terms energy: -130.729598 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -375.688580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473241 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -114.654 Base-Backbone interact. energy: -1.041 local terms energy: -131.183978 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -311.650140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.650140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795008 (E_RNA) where: Base-Base interactions energy: -206.866 where: short stacking energy: -85.560 Base-Backbone interact. energy: -1.497 local terms energy: -106.431930 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 3.145 (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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -324.342887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.342887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.573447 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -80.002 Base-Backbone interact. energy: -0.646 local terms energy: -124.763299 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 9.231 (S_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: 26 Temperature: 1.300000 Total energy: -297.557713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.557713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972035 (E_RNA) where: Base-Base interactions energy: -198.017 where: short stacking energy: -80.015 Base-Backbone interact. energy: -1.022 local terms energy: -98.933628 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -305.235382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.235382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.922185 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.592 local terms energy: -94.777162 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -12.779 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -466.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.130758 (E_RNA) where: Base-Base interactions energy: -326.023 where: short stacking energy: -138.887 Base-Backbone interact. energy: 1.727 local terms energy: -142.834367 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -432.858758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.858758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925792 (E_RNA) where: Base-Base interactions energy: -303.537 where: short stacking energy: -130.981 Base-Backbone interact. energy: 2.209 local terms energy: -131.597791 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -406.055506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.055506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.687697 (E_RNA) where: Base-Base interactions energy: -279.745 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.035 local terms energy: -131.907072 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -387.393969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.719213 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.589 local terms energy: -132.949260 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -26.771 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -383.171112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.774292 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -117.370 Base-Backbone interact. energy: 3.725 local terms energy: -141.735701 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -312.804395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.804395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.536884 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -86.489 Base-Backbone interact. energy: 0.161 local terms energy: -121.602217 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -352.523342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.523342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.796112 (E_RNA) where: Base-Base interactions energy: -243.085 where: short stacking energy: -99.247 Base-Backbone interact. energy: 0.236 local terms energy: -111.946832 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -314.622141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.622141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.260106 (E_RNA) where: Base-Base interactions energy: -211.009 where: short stacking energy: -91.105 Base-Backbone interact. energy: -1.057 local terms energy: -103.194883 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -308.691754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.691754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.718169 (E_RNA) where: Base-Base interactions energy: -202.413 where: short stacking energy: -86.263 Base-Backbone interact. energy: 4.730 local terms energy: -116.035192 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 5.026 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -312.557543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.557543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584175 (E_RNA) where: Base-Base interactions energy: -216.160 where: short stacking energy: -88.988 Base-Backbone interact. energy: -0.344 local terms energy: -102.080124 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -476.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209771 (E_RNA) where: Base-Base interactions energy: -332.523 where: short stacking energy: -133.274 Base-Backbone interact. energy: 1.786 local terms energy: -145.473342 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -437.712600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.712600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.906922 (E_RNA) where: Base-Base interactions energy: -283.829 where: short stacking energy: -138.347 Base-Backbone interact. energy: -1.753 local terms energy: -152.324960 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -39.145 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -396.734474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.908642 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.211 local terms energy: -136.081632 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -391.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867618 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -121.647 Base-Backbone interact. energy: -1.695 local terms energy: -134.465997 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.798 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -373.978054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.978054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.626727 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.724 local terms energy: -137.106678 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -336.959236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.959236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906976 (E_RNA) where: Base-Base interactions energy: -232.216 where: short stacking energy: -94.695 Base-Backbone interact. energy: 2.558 local terms energy: -109.249206 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -357.229139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.229139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940992 (E_RNA) where: Base-Base interactions energy: -260.016 where: short stacking energy: -95.898 Base-Backbone interact. energy: 8.283 local terms energy: -106.208001 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -331.905561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.905561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.949627 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -86.810 Base-Backbone interact. energy: 3.872 local terms energy: -115.759111 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 2.044 (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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -321.379296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.379296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.768703 (E_RNA) where: Base-Base interactions energy: -224.678 where: short stacking energy: -94.839 Base-Backbone interact. energy: 0.859 local terms energy: -104.949012 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -307.282952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.282952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.310706 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.640 local terms energy: -108.288092 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 1.028 (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: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -466.339016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487815 (E_RNA) where: Base-Base interactions energy: -324.512 where: short stacking energy: -131.230 Base-Backbone interact. energy: 0.649 local terms energy: -142.624463 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -29.283 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: 29 Temperature: 0.950000 Total energy: -419.699752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.699752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.947315 (E_RNA) where: Base-Base interactions energy: -272.909 where: short stacking energy: -125.228 Base-Backbone interact. energy: -1.511 local terms energy: -145.526430 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -31.591 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -390.612877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.612877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.016626 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.451 local terms energy: -128.149014 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 3.404 (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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -389.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638773 (E_RNA) where: Base-Base interactions energy: -264.640 where: short stacking energy: -132.838 Base-Backbone interact. energy: -0.702 local terms energy: -128.296809 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -363.232911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.735352 (E_RNA) where: Base-Base interactions energy: -230.070 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.372 local terms energy: -135.293536 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -385.890636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.890636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.662831 (E_RNA) where: Base-Base interactions energy: -277.272 where: short stacking energy: -115.466 Base-Backbone interact. energy: -1.522 local terms energy: -113.869012 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -286.778097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.778097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.731833 (E_RNA) where: Base-Base interactions energy: -176.644 where: short stacking energy: -59.240 Base-Backbone interact. energy: -1.153 local terms energy: -111.934093 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 2.954 (S_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: -331.275309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.275309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.043675 (E_RNA) where: Base-Base interactions energy: -236.516 where: short stacking energy: -96.267 Base-Backbone interact. energy: 0.213 local terms energy: -97.741177 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -298.135501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.135501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450705 (E_RNA) where: Base-Base interactions energy: -187.694 where: short stacking energy: -75.839 Base-Backbone interact. energy: -1.226 local terms energy: -111.531051 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -291.851940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.851940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.042758 (E_RNA) where: Base-Base interactions energy: -198.151 where: short stacking energy: -89.269 Base-Backbone interact. energy: 0.400 local terms energy: -99.291545 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 5.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -479.926618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.375056 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.098 local terms energy: -147.791189 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -32.883 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -422.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.154716 (E_RNA) where: Base-Base interactions energy: -283.128 where: short stacking energy: -135.726 Base-Backbone interact. energy: -0.175 local terms energy: -139.851937 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -29.124 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -396.026052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.761984 (E_RNA) where: Base-Base interactions energy: -272.652 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.469 local terms energy: -129.640964 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 6.736 (S_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: 30 Temperature: 1.050000 Total energy: -361.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.052987 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -101.438 Base-Backbone interact. energy: 3.828 local terms energy: -122.192314 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -407.342233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.342233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.520085 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.695 local terms energy: -138.269625 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -353.975267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.975267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127063 (E_RNA) where: Base-Base interactions energy: -228.237 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.436 local terms energy: -125.453982 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -23.398 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: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -342.379090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.882526 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -78.886 Base-Backbone interact. energy: 2.261 local terms energy: -116.361843 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 2.503 (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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -283.533156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.533156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.243159 (E_RNA) where: Base-Base interactions energy: -180.231 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.818 local terms energy: -108.194072 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 5.710 (S_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: -291.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.974176 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -81.098 Base-Backbone interact. energy: -2.395 local terms energy: -94.572019 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -291.898263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.898263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.712931 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -79.914 Base-Backbone interact. energy: -0.668 local terms energy: -101.908290 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 3.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -480.379353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.379353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.666119 (E_RNA) where: Base-Base interactions energy: -333.024 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.959 local terms energy: -146.683741 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -436.107712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.107712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.092682 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -148.169 Base-Backbone interact. energy: -0.461 local terms energy: -145.471932 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -391.953986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.953986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301131 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -129.684 Base-Backbone interact. energy: -0.400 local terms energy: -128.029291 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -426.427603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.427603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.046890 (E_RNA) where: Base-Base interactions energy: -306.567 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.029 local terms energy: -124.450608 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -365.828900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.892431 (E_RNA) where: Base-Base interactions energy: -252.083 where: short stacking energy: -100.180 Base-Backbone interact. energy: -0.902 local terms energy: -122.907226 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 10.064 (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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -373.746142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.746142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814782 (E_RNA) where: Base-Base interactions energy: -252.390 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.616 local terms energy: -122.808569 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -20.980 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -346.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273001 (E_RNA) where: Base-Base interactions energy: -225.594 where: short stacking energy: -97.825 Base-Backbone interact. energy: -0.843 local terms energy: -120.836694 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -20.286 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -307.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162464 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -81.699 Base-Backbone interact. energy: 1.986 local terms energy: -113.231979 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -22.844 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -300.400203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.400203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994650 (E_RNA) where: Base-Base interactions energy: -210.966 where: short stacking energy: -80.470 Base-Backbone interact. energy: 1.358 local terms energy: -98.385955 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -292.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969457 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -86.839 Base-Backbone interact. energy: -1.303 local terms energy: -103.051397 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -459.191148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.191148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.614625 (E_RNA) where: Base-Base interactions energy: -332.952 where: short stacking energy: -122.921 Base-Backbone interact. energy: 2.971 local terms energy: -129.633460 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -25.993 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -418.220130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.523186 (E_RNA) where: Base-Base interactions energy: -277.237 where: short stacking energy: -120.905 Base-Backbone interact. energy: 0.601 local terms energy: -143.887670 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 2.303 (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: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -413.034148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.034148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.954686 (E_RNA) where: Base-Base interactions energy: -272.908 where: short stacking energy: -109.608 Base-Backbone interact. energy: 0.477 local terms energy: -141.523757 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -27.153 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -400.408375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.408375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.848308 (E_RNA) where: Base-Base interactions energy: -271.944 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.016 local terms energy: -128.887981 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -20.916 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: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -379.749249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.749249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.138122 (E_RNA) where: Base-Base interactions energy: -254.975 where: short stacking energy: -99.250 Base-Backbone interact. energy: -0.627 local terms energy: -124.536727 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -344.319495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029963 (E_RNA) where: Base-Base interactions energy: -234.730 where: short stacking energy: -104.042 Base-Backbone interact. energy: 0.677 local terms energy: -111.976588 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -341.865815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.446920 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -99.891 Base-Backbone interact. energy: -1.065 local terms energy: -113.365568 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 2.581 (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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -295.457372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.457372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.800486 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -77.305 Base-Backbone interact. energy: -0.928 local terms energy: -104.634941 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 7.343 (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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -325.345836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.345836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.176015 (E_RNA) where: Base-Base interactions energy: -206.259 where: short stacking energy: -82.083 Base-Backbone interact. energy: 1.247 local terms energy: -127.164444 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -293.929471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.929471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592769 (E_RNA) where: Base-Base interactions energy: -181.644 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.726 local terms energy: -114.222291 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 2.663 (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: 33 Temperature: 0.900000 Total energy: -458.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.064280 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -109.479 Base-Backbone interact. energy: -1.010 local terms energy: -145.395116 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -29.080 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -426.736450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.509948 (E_RNA) where: Base-Base interactions energy: -290.187 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.985 local terms energy: -141.338286 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -440.208547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.208547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299651 (E_RNA) where: Base-Base interactions energy: -304.830 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.515 local terms energy: -140.954058 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -392.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.930878 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.512 local terms energy: -124.346323 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -18.173 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: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -385.588402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.588402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816402 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.496 local terms energy: -134.694574 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -27.430 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -327.251057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.251057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023296 (E_RNA) where: Base-Base interactions energy: -219.568 where: short stacking energy: -87.319 Base-Backbone interact. energy: -1.716 local terms energy: -106.740138 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -307.934466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.071654 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -90.946 Base-Backbone interact. energy: -0.500 local terms energy: -123.563200 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -311.804506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.804506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.400631 (E_RNA) where: Base-Base interactions energy: -210.760 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.809 local terms energy: -105.831146 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -261.675953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.119670 (E_RNA) where: Base-Base interactions energy: -169.410 where: short stacking energy: -73.015 Base-Backbone interact. energy: 1.851 local terms energy: -104.560164 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -308.374236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.374236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442218 (E_RNA) where: Base-Base interactions energy: -205.050 where: short stacking energy: -85.860 Base-Backbone interact. energy: 1.157 local terms energy: -112.548740 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 8.068 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -473.165027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.165027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.509711 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -124.051 Base-Backbone interact. energy: -1.094 local terms energy: -151.807066 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -34.718 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: 34 Temperature: 0.950000 Total energy: -429.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.392887 (E_RNA) where: Base-Base interactions energy: -295.653 where: short stacking energy: -127.989 Base-Backbone interact. energy: -0.411 local terms energy: -138.329740 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 5.353 (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: 34 Temperature: 1.000000 Total energy: -402.681094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.681094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.998845 (E_RNA) where: Base-Base interactions energy: -278.807 where: short stacking energy: -123.197 Base-Backbone interact. energy: -1.585 local terms energy: -127.606777 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -396.406790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.406790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.857153 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.300 local terms energy: -136.699970 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -27.938 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: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -400.077693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.077693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.391494 (E_RNA) where: Base-Base interactions energy: -279.657 where: short stacking energy: -125.409 Base-Backbone interact. energy: 3.785 local terms energy: -124.519727 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -29.565 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -354.243820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.243820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.483181 (E_RNA) where: Base-Base interactions energy: -236.152 where: short stacking energy: -107.631 Base-Backbone interact. energy: -1.371 local terms energy: -118.959550 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -299.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583801 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -87.812 Base-Backbone interact. energy: 3.207 local terms energy: -114.618555 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 7.024 (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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -327.353751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.353751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.605069 (E_RNA) where: Base-Base interactions energy: -214.598 where: short stacking energy: -91.580 Base-Backbone interact. energy: -0.065 local terms energy: -117.942723 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -321.650315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.650315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.107275 (E_RNA) where: Base-Base interactions energy: -211.683 where: short stacking energy: -80.709 Base-Backbone interact. energy: -1.106 local terms energy: -110.318469 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -260.838311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.838311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.568691 (E_RNA) where: Base-Base interactions energy: -174.933 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.336 local terms energy: -89.299389 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -468.181658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.181658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.377488 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -140.596 Base-Backbone interact. energy: 0.405 local terms energy: -142.500967 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -446.361966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.361966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.190341 (E_RNA) where: Base-Base interactions energy: -306.453 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.002 local terms energy: -144.735584 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -389.295146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.295146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824295 (E_RNA) where: Base-Base interactions energy: -246.893 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.386 local terms energy: -146.545269 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -420.842544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.842544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.332603 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.271 local terms energy: -131.118969 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -357.945824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.945824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.440581 (E_RNA) where: Base-Base interactions energy: -229.653 where: short stacking energy: -111.921 Base-Backbone interact. energy: 2.801 local terms energy: -132.588996 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -350.593472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.593472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.646362 (E_RNA) where: Base-Base interactions energy: -238.986 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.500 local terms energy: -113.160979 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 2.053 (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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -334.232379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.320550 (E_RNA) where: Base-Base interactions energy: -220.751 where: short stacking energy: -88.029 Base-Backbone interact. energy: -2.232 local terms energy: -115.338111 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 4.088 (S_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: 35 Temperature: 1.250000 Total energy: -310.278883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.278883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.628795 (E_RNA) where: Base-Base interactions energy: -217.266 where: short stacking energy: -82.128 Base-Backbone interact. energy: -0.295 local terms energy: -94.067608 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -334.206777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.206777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.439193 (E_RNA) where: Base-Base interactions energy: -221.119 where: short stacking energy: -89.237 Base-Backbone interact. energy: -0.798 local terms energy: -118.522023 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -256.897092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.897092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.758413 (E_RNA) where: Base-Base interactions energy: -180.613 where: short stacking energy: -73.240 Base-Backbone interact. energy: 1.404 local terms energy: -81.549207 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -9.467 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. 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: -469.776539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.776539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112275 (E_RNA) where: Base-Base interactions energy: -317.909 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.531 local terms energy: -151.672128 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -30.701 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: 36 Temperature: 0.950000 Total energy: -441.014162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.726885 (E_RNA) where: Base-Base interactions energy: -306.676 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.905 local terms energy: -140.145712 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -432.796274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.796274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.224782 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -124.116 Base-Backbone interact. energy: -0.816 local terms energy: -144.521749 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 3.429 (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: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -390.904362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.904362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.848160 (E_RNA) where: Base-Base interactions energy: -256.627 where: short stacking energy: -108.730 Base-Backbone interact. energy: -1.500 local terms energy: -140.721410 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -377.199650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.199650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639147 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -102.296 Base-Backbone interact. energy: -1.226 local terms energy: -123.087408 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -334.119281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.246427 (E_RNA) where: Base-Base interactions energy: -210.883 where: short stacking energy: -82.724 Base-Backbone interact. energy: -0.942 local terms energy: -122.421361 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -20.854 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -348.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.394155 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -83.678 Base-Backbone interact. energy: -1.364 local terms energy: -121.112102 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -321.161345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.161345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.422910 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -95.671 Base-Backbone interact. energy: -1.068 local terms energy: -116.517053 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -297.711802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.711802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.198301 (E_RNA) where: Base-Base interactions energy: -189.588 where: short stacking energy: -88.953 Base-Backbone interact. energy: 0.254 local terms energy: -114.864793 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -272.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934122 (E_RNA) where: Base-Base interactions energy: -170.110 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.046 local terms energy: -112.777826 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 9.977 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -467.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622528 (E_RNA) where: Base-Base interactions energy: -325.031 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.831 local terms energy: -143.423032 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -451.523167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.523167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.844853 (E_RNA) where: Base-Base interactions energy: -318.602 where: short stacking energy: -121.185 Base-Backbone interact. energy: 1.453 local terms energy: -146.696044 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 12.322 (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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -430.541588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.541588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.143687 (E_RNA) where: Base-Base interactions energy: -287.292 where: short stacking energy: -132.763 Base-Backbone interact. energy: -1.671 local terms energy: -144.180990 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -387.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.312281 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.848 local terms energy: -129.690915 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -364.389693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.389693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.428563 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -113.673 Base-Backbone interact. energy: -1.290 local terms energy: -115.680562 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -378.444715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.444715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022862 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -99.920 Base-Backbone interact. energy: -0.607 local terms energy: -120.620267 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 2.578 (S_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: 37 Temperature: 1.200000 Total energy: -332.580687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.580687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.895997 (E_RNA) where: Base-Base interactions energy: -221.318 where: short stacking energy: -110.327 Base-Backbone interact. energy: 5.235 local terms energy: -116.812808 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -29.024 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: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -339.335048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724077 (E_RNA) where: Base-Base interactions energy: -225.636 where: short stacking energy: -112.073 Base-Backbone interact. energy: -0.898 local terms energy: -117.189974 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 4.389 (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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -297.812383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.812383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.457759 (E_RNA) where: Base-Base interactions energy: -208.709 where: short stacking energy: -82.241 Base-Backbone interact. energy: 3.554 local terms energy: -93.302838 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -278.552230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.552230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.283403 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -77.770 Base-Backbone interact. energy: 1.378 local terms energy: -105.198743 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 11.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -462.586605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.586605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593706 (E_RNA) where: Base-Base interactions energy: -320.220 where: short stacking energy: -132.018 Base-Backbone interact. energy: -1.249 local terms energy: -146.124726 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 5.007 (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: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -441.739001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.739001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.641563 (E_RNA) where: Base-Base interactions energy: -307.701 where: short stacking energy: -117.815 Base-Backbone interact. energy: 1.210 local terms energy: -136.150091 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -418.160831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.160831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.744929 (E_RNA) where: Base-Base interactions energy: -285.281 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.597 local terms energy: -137.061186 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 2.584 (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: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -361.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.471103 (E_RNA) where: Base-Base interactions energy: -254.581 where: short stacking energy: -105.149 Base-Backbone interact. energy: -1.011 local terms energy: -108.879143 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -352.743779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.966438 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -99.878 Base-Backbone interact. energy: -0.501 local terms energy: -118.692830 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -380.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.764840 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -118.760 Base-Backbone interact. energy: 0.376 local terms energy: -121.655769 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -332.889866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.889866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613624 (E_RNA) where: Base-Base interactions energy: -220.619 where: short stacking energy: -93.556 Base-Backbone interact. energy: -1.515 local terms energy: -111.479618 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -336.883389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.883389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451290 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.278 local terms energy: -126.845943 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 3.568 (S_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: -320.612383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904867 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.469 local terms energy: -86.387560 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -16.107 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: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -271.337866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.337866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.301724 (E_RNA) where: Base-Base interactions energy: -178.744 where: short stacking energy: -69.447 Base-Backbone interact. energy: -0.457 local terms energy: -98.100203 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -460.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.679699 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -120.453 Base-Backbone interact. energy: -1.666 local terms energy: -158.065871 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -455.250824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.250824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.663121 (E_RNA) where: Base-Base interactions energy: -317.468 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.727 local terms energy: -139.468217 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -408.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.636031 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.211 local terms energy: -134.161875 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -27.509 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: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -383.231415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.040869 (E_RNA) where: Base-Base interactions energy: -259.084 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.809 local terms energy: -127.147943 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -354.967919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904028 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -100.427 Base-Backbone interact. energy: 2.977 local terms energy: -127.928077 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 4.936 (S_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: -349.436304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.436304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495795 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -91.350 Base-Backbone interact. energy: 0.698 local terms energy: -120.553570 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 2.059 (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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -352.458743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.652005 (E_RNA) where: Base-Base interactions energy: -241.672 where: short stacking energy: -100.937 Base-Backbone interact. energy: 2.146 local terms energy: -118.126064 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -315.861356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.861356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494995 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.265 local terms energy: -117.179446 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -326.120915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.120915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.488841 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -94.507 Base-Backbone interact. energy: 0.706 local terms energy: -114.864777 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -270.912673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.912673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.248675 (E_RNA) where: Base-Base interactions energy: -168.651 where: short stacking energy: -81.151 Base-Backbone interact. energy: -0.742 local terms energy: -111.855825 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -470.680193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.680193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917729 (E_RNA) where: Base-Base interactions energy: -334.560 where: short stacking energy: -131.108 Base-Backbone interact. energy: 3.054 local terms energy: -141.411762 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -441.072375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025604 (E_RNA) where: Base-Base interactions energy: -311.218 where: short stacking energy: -128.487 Base-Backbone interact. energy: -0.940 local terms energy: -134.867090 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -400.774913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.774913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.445578 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -124.714 Base-Backbone interact. energy: -1.163 local terms energy: -141.945596 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 8.671 (S_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: 40 Temperature: 1.050000 Total energy: -416.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.313365 (E_RNA) where: Base-Base interactions energy: -283.625 where: short stacking energy: -120.457 Base-Backbone interact. energy: -0.708 local terms energy: -132.980395 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -26.743 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -372.923358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.923358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.666628 (E_RNA) where: Base-Base interactions energy: -254.432 where: short stacking energy: -104.316 Base-Backbone interact. energy: 2.201 local terms energy: -125.434985 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -352.392776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.392776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.052242 (E_RNA) where: Base-Base interactions energy: -226.975 where: short stacking energy: -97.421 Base-Backbone interact. energy: 1.152 local terms energy: -130.229229 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -343.741597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.741597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.452816 (E_RNA) where: Base-Base interactions energy: -229.723 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.511 local terms energy: -116.218039 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -299.824772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.824772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.640461 (E_RNA) where: Base-Base interactions energy: -186.862 where: short stacking energy: -73.515 Base-Backbone interact. energy: 2.345 local terms energy: -116.123888 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -14.836 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: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -320.321182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.321182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.795659 (E_RNA) where: Base-Base interactions energy: -208.901 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.120 local terms energy: -111.774865 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -260.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.830471 (E_RNA) where: Base-Base interactions energy: -164.471 where: short stacking energy: -77.067 Base-Backbone interact. energy: -1.475 local terms energy: -113.884624 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 19.236 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -468.068308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.068308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.707220 (E_RNA) where: Base-Base interactions energy: -323.941 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.456 local terms energy: -146.310700 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -446.814593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.814593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.329202 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.484 local terms energy: -133.712561 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 4.515 (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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -392.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.419264 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -131.789 Base-Backbone interact. energy: 0.656 local terms energy: -129.054162 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -426.783203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.783203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.409748 (E_RNA) where: Base-Base interactions energy: -290.387 where: short stacking energy: -124.903 Base-Backbone interact. energy: 0.444 local terms energy: -137.466980 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -381.947837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400862 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.868 local terms energy: -134.667629 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -360.678876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.678876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.194642 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -88.599 Base-Backbone interact. energy: 0.861 local terms energy: -129.977164 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -331.065988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.065988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566465 (E_RNA) where: Base-Base interactions energy: -211.241 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.424 local terms energy: -122.901204 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 3.500 (S_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: 41 Temperature: 1.250000 Total energy: -327.498806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624075 (E_RNA) where: Base-Base interactions energy: -216.283 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.754 local terms energy: -113.587590 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 3.125 (S_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: 41 Temperature: 1.300000 Total energy: -308.175784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.175784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.706234 (E_RNA) where: Base-Base interactions energy: -192.769 where: short stacking energy: -86.186 Base-Backbone interact. energy: -1.476 local terms energy: -115.461418 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -285.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.557403 (E_RNA) where: Base-Base interactions energy: -189.349 where: short stacking energy: -88.224 Base-Backbone interact. energy: 0.229 local terms energy: -106.437747 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 10.016 (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: 42 Temperature: 0.900000 Total energy: -457.514221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.751080 (E_RNA) where: Base-Base interactions energy: -315.760 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.869 local terms energy: -143.121474 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -452.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.488346 (E_RNA) where: Base-Base interactions energy: -323.584 where: short stacking energy: -118.469 Base-Backbone interact. energy: -1.365 local terms energy: -129.539303 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -441.278233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.278233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823225 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -130.592 Base-Backbone interact. energy: 2.694 local terms energy: -137.061646 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -29.163 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -403.868165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.868165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.096285 (E_RNA) where: Base-Base interactions energy: -278.603 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.616 local terms energy: -124.877701 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.051 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -345.714329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.714329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.464713 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -110.297 Base-Backbone interact. energy: 1.447 local terms energy: -130.319106 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -366.184103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.184103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.105845 (E_RNA) where: Base-Base interactions energy: -240.219 where: short stacking energy: -104.448 Base-Backbone interact. energy: 2.615 local terms energy: -130.502428 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 1.922 (S_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: -353.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.493108 (E_RNA) where: Base-Base interactions energy: -239.722 where: short stacking energy: -104.154 Base-Backbone interact. energy: 1.829 local terms energy: -115.600497 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -298.292778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.015381 (E_RNA) where: Base-Base interactions energy: -191.586 where: short stacking energy: -83.358 Base-Backbone interact. energy: -1.877 local terms energy: -109.551952 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -348.240521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000533 (E_RNA) where: Base-Base interactions energy: -233.452 where: short stacking energy: -102.914 Base-Backbone interact. energy: 0.854 local terms energy: -122.403262 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 6.760 (S_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: 42 Temperature: 1.350000 Total energy: -242.178603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.178603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.189418 (E_RNA) where: Base-Base interactions energy: -148.131 where: short stacking energy: -71.966 Base-Backbone interact. energy: -1.312 local terms energy: -101.746610 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 9.011 (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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -461.121272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.121272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321123 (E_RNA) where: Base-Base interactions energy: -327.013 where: short stacking energy: -127.659 Base-Backbone interact. energy: 3.090 local terms energy: -139.398387 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -28.956 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: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -466.533154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.533154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.943626 (E_RNA) where: Base-Base interactions energy: -323.605 where: short stacking energy: -120.976 Base-Backbone interact. energy: -2.119 local terms energy: -143.219062 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -35.772 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -468.088970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.088970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522280 (E_RNA) where: Base-Base interactions energy: -327.011 where: short stacking energy: -122.610 Base-Backbone interact. energy: 1.380 local terms energy: -142.890512 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -28.595 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -392.725290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.725290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.211918 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -115.136 Base-Backbone interact. energy: -1.033 local terms energy: -132.127282 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -29.764 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: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -365.651015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.542054 (E_RNA) where: Base-Base interactions energy: -243.077 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.480 local terms energy: -128.984434 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -378.175218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.175218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.448706 (E_RNA) where: Base-Base interactions energy: -245.977 where: short stacking energy: -103.100 Base-Backbone interact. energy: 0.174 local terms energy: -135.646292 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 3.273 (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: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -347.009722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.009722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.334477 (E_RNA) where: Base-Base interactions energy: -238.337 where: short stacking energy: -97.800 Base-Backbone interact. energy: 0.248 local terms energy: -109.245462 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -23.257 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: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -322.402714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.402714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.568857 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -97.625 Base-Backbone interact. energy: 0.093 local terms energy: -111.751903 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -288.013221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.013221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.027363 (E_RNA) where: Base-Base interactions energy: -191.372 where: short stacking energy: -82.769 Base-Backbone interact. energy: -2.359 local terms energy: -100.295836 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -258.138634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.138634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.652162 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -68.912 Base-Backbone interact. energy: 5.257 local terms energy: -103.317362 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -469.208193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.208193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.381928 (E_RNA) where: Base-Base interactions energy: -323.957 where: short stacking energy: -127.593 Base-Backbone interact. energy: -1.506 local terms energy: -143.919315 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -35.086 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: 44 Temperature: 0.950000 Total energy: -456.521707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.521707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.604913 (E_RNA) where: Base-Base interactions energy: -325.638 where: short stacking energy: -123.005 Base-Backbone interact. energy: -1.532 local terms energy: -132.435352 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -459.853817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.853817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.244074 (E_RNA) where: Base-Base interactions energy: -323.881 where: short stacking energy: -136.673 Base-Backbone interact. energy: 0.501 local terms energy: -136.864099 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -409.138677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.138677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.137843 (E_RNA) where: Base-Base interactions energy: -280.384 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.900 local terms energy: -128.853965 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -384.799824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.497506 (E_RNA) where: Base-Base interactions energy: -253.111 where: short stacking energy: -105.888 Base-Backbone interact. energy: -1.077 local terms energy: -132.309687 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -366.958174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.958174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.222191 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -99.942 Base-Backbone interact. energy: -0.720 local terms energy: -120.562506 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -341.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.686579 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -89.568 Base-Backbone interact. energy: 0.940 local terms energy: -119.423406 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -17.228 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -326.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.100870 (E_RNA) where: Base-Base interactions energy: -230.430 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.346 local terms energy: -96.324653 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.583 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: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -318.438788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.438788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.620229 (E_RNA) where: Base-Base interactions energy: -206.213 where: short stacking energy: -81.511 Base-Backbone interact. energy: -1.263 local terms energy: -112.143904 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 1.181 (S_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: 44 Temperature: 1.350000 Total energy: -260.190548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.190548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.602054 (E_RNA) where: Base-Base interactions energy: -173.695 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.843 local terms energy: -94.064598 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -472.905965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.905965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.355011 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -131.202 Base-Backbone interact. energy: -1.293 local terms energy: -149.479860 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -458.992849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373443 (E_RNA) where: Base-Base interactions energy: -322.040 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.673 local terms energy: -138.660851 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 2.381 (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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -470.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230564 (E_RNA) where: Base-Base interactions energy: -315.677 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.431 local terms energy: -155.122540 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -409.535602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.535602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.340368 (E_RNA) where: Base-Base interactions energy: -270.299 where: short stacking energy: -114.111 Base-Backbone interact. energy: -2.767 local terms energy: -138.274638 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -380.270516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.270516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424252 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.742 local terms energy: -118.707599 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 3.154 (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: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -371.217829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905446 (E_RNA) where: Base-Base interactions energy: -241.279 where: short stacking energy: -105.907 Base-Backbone interact. energy: 0.169 local terms energy: -134.796132 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -342.890126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.890126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.640474 (E_RNA) where: Base-Base interactions energy: -216.909 where: short stacking energy: -97.189 Base-Backbone interact. energy: -0.677 local terms energy: -126.054836 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -325.396943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.396943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.541149 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -97.427 Base-Backbone interact. energy: -0.153 local terms energy: -105.387123 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -315.397797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.397797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.030149 (E_RNA) where: Base-Base interactions energy: -218.771 where: short stacking energy: -91.164 Base-Backbone interact. energy: 1.596 local terms energy: -98.855640 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -16.997 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -267.779628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.779628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.141727 (E_RNA) where: Base-Base interactions energy: -154.228 where: short stacking energy: -64.976 Base-Backbone interact. energy: 0.971 local terms energy: -120.884596 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -476.943778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.073841 (E_RNA) where: Base-Base interactions energy: -331.252 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.757 local terms energy: -147.064279 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -461.363521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387860 (E_RNA) where: Base-Base interactions energy: -321.411 where: short stacking energy: -133.099 Base-Backbone interact. energy: -1.766 local terms energy: -138.211286 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -34.298 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: 46 Temperature: 1.000000 Total energy: -453.802278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.802278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.001154 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.533 local terms energy: -135.223295 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -381.872141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.872141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497376 (E_RNA) where: Base-Base interactions energy: -258.544 where: short stacking energy: -109.470 Base-Backbone interact. energy: -0.507 local terms energy: -123.446077 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -29.401 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -377.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.669896 (E_RNA) where: Base-Base interactions energy: -241.624 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.451 local terms energy: -135.595425 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -353.331375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.331375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.965671 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -101.497 Base-Backbone interact. energy: -0.931 local terms energy: -122.035529 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -334.040455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.040455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.201385 (E_RNA) where: Base-Base interactions energy: -213.118 where: short stacking energy: -90.532 Base-Backbone interact. energy: -2.613 local terms energy: -121.470383 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -323.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.463280 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -82.113 Base-Backbone interact. energy: -1.699 local terms energy: -117.833290 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -306.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.860713 (E_RNA) where: Base-Base interactions energy: -217.963 where: short stacking energy: -87.638 Base-Backbone interact. energy: 1.318 local terms energy: -90.216002 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -267.416982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.416982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.869355 (E_RNA) where: Base-Base interactions energy: -174.949 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.562 local terms energy: -97.358618 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -471.135142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.135142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.896258 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -134.035 Base-Backbone interact. energy: 0.404 local terms energy: -133.439640 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -480.595801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.595801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.757473 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -145.848 Base-Backbone interact. energy: 2.274 local terms energy: -139.905494 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -33.659 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -440.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.064846 (E_RNA) where: Base-Base interactions energy: -307.524 where: short stacking energy: -129.911 Base-Backbone interact. energy: -2.051 local terms energy: -131.490604 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -393.052669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.052669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.540065 (E_RNA) where: Base-Base interactions energy: -275.575 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.903 local terms energy: -117.062378 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -28.449 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -367.203513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.203513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.223381 (E_RNA) where: Base-Base interactions energy: -247.553 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.625 local terms energy: -120.045353 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -352.155600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.155600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.960614 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -109.835 Base-Backbone interact. energy: -1.057 local terms energy: -113.737081 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 3.805 (S_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: 47 Temperature: 1.200000 Total energy: -359.831278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.831278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.317101 (E_RNA) where: Base-Base interactions energy: -247.842 where: short stacking energy: -106.254 Base-Backbone interact. energy: 0.634 local terms energy: -117.109123 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -321.129696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.129696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.623469 (E_RNA) where: Base-Base interactions energy: -203.171 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.439 local terms energy: -118.014010 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -15.231 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -299.367557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.814161 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -90.466 Base-Backbone interact. energy: 0.029 local terms energy: -94.191429 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -18.225 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -280.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.861032 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -88.300 Base-Backbone interact. energy: -0.144 local terms energy: -102.693154 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -481.063485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.063485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.887749 (E_RNA) where: Base-Base interactions energy: -341.529 where: short stacking energy: -140.263 Base-Backbone interact. energy: 0.813 local terms energy: -143.172260 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -476.414661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.414661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.780456 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -133.451 Base-Backbone interact. energy: -0.774 local terms energy: -142.769434 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -412.401511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.401511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.721177 (E_RNA) where: Base-Base interactions energy: -280.716 where: short stacking energy: -108.457 Base-Backbone interact. energy: 0.871 local terms energy: -133.876981 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 1.320 (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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -397.804830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.804830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.602887 (E_RNA) where: Base-Base interactions energy: -275.931 where: short stacking energy: -102.337 Base-Backbone interact. energy: -2.776 local terms energy: -121.896112 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -353.389555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.389555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541360 (E_RNA) where: Base-Base interactions energy: -224.785 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.705 local terms energy: -128.051815 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -360.731769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.071575 (E_RNA) where: Base-Base interactions energy: -241.285 where: short stacking energy: -112.449 Base-Backbone interact. energy: -1.374 local terms energy: -123.412846 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -339.665969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.789165 (E_RNA) where: Base-Base interactions energy: -223.616 where: short stacking energy: -90.523 Base-Backbone interact. energy: -1.362 local terms energy: -124.810431 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 10.123 (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: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -332.418663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.622112 (E_RNA) where: Base-Base interactions energy: -229.380 where: short stacking energy: -97.950 Base-Backbone interact. energy: -0.092 local terms energy: -103.150156 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -21.504 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -294.671117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.671117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.763449 (E_RNA) where: Base-Base interactions energy: -187.384 where: short stacking energy: -83.184 Base-Backbone interact. energy: 0.334 local terms energy: -111.713912 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 4.092 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -294.030793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.030793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.956484 (E_RNA) where: Base-Base interactions energy: -201.797 where: short stacking energy: -82.805 Base-Backbone interact. energy: -1.734 local terms energy: -95.425658 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -483.483824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.483824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069937 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -134.201 Base-Backbone interact. energy: 1.575 local terms energy: -138.530883 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -474.600899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.521937 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.051 local terms energy: -143.599281 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -419.582146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.582146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.209870 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -114.130 Base-Backbone interact. energy: 0.688 local terms energy: -133.086380 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -30.805 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -424.818157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.818157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.151935 (E_RNA) where: Base-Base interactions energy: -283.761 where: short stacking energy: -130.500 Base-Backbone interact. energy: -1.152 local terms energy: -148.238752 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -343.795380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.795380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.116666 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -97.795 Base-Backbone interact. energy: 0.580 local terms energy: -124.119434 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -345.615933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.615933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.994742 (E_RNA) where: Base-Base interactions energy: -222.518 where: short stacking energy: -94.811 Base-Backbone interact. energy: 1.509 local terms energy: -127.985848 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -345.624745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.298646 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -106.220 Base-Backbone interact. energy: 1.439 local terms energy: -130.658661 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -30.811 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -327.860087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.860087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007699 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.720 local terms energy: -133.699677 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -258.494523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.494523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.584076 (E_RNA) where: Base-Base interactions energy: -169.986 where: short stacking energy: -80.430 Base-Backbone interact. energy: 0.723 local terms energy: -95.321057 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -308.201280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.201280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.312112 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -83.919 Base-Backbone interact. energy: 0.718 local terms energy: -119.719264 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 4.111 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -482.067813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.067813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.630743 (E_RNA) where: Base-Base interactions energy: -349.385 where: short stacking energy: -133.685 Base-Backbone interact. energy: -2.355 local terms energy: -132.890494 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -454.647219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.647219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.856124 (E_RNA) where: Base-Base interactions energy: -312.098 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.354 local terms energy: -142.404250 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -31.872 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -429.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.018215 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -131.288 Base-Backbone interact. energy: -0.742 local terms energy: -151.753041 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 7.159 (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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -385.687280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.687280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.082225 (E_RNA) where: Base-Base interactions energy: -256.244 where: short stacking energy: -101.274 Base-Backbone interact. energy: 0.694 local terms energy: -130.532149 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -30.352 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: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -383.368535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.845926 (E_RNA) where: Base-Base interactions energy: -263.950 where: short stacking energy: -111.489 Base-Backbone interact. energy: -1.152 local terms energy: -120.743971 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 2.477 (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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -339.009447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.009447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.069376 (E_RNA) where: Base-Base interactions energy: -228.712 where: short stacking energy: -88.769 Base-Backbone interact. energy: 1.481 local terms energy: -114.837567 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -331.452751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.452751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.110281 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -104.294 Base-Backbone interact. energy: -0.211 local terms energy: -122.330508 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -320.355493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.274040 (E_RNA) where: Base-Base interactions energy: -203.312 where: short stacking energy: -94.430 Base-Backbone interact. energy: -0.633 local terms energy: -123.328974 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -325.194325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.194325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.367267 (E_RNA) where: Base-Base interactions energy: -221.273 where: short stacking energy: -103.064 Base-Backbone interact. energy: -0.624 local terms energy: -104.469925 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -262.642950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.038202 (E_RNA) where: Base-Base interactions energy: -183.258 where: short stacking energy: -76.343 Base-Backbone interact. energy: -1.138 local terms energy: -85.642899 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -489.350859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.350859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.482258 (E_RNA) where: Base-Base interactions energy: -342.360 where: short stacking energy: -137.136 Base-Backbone interact. energy: -1.517 local terms energy: -148.605632 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -452.121179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.801202 (E_RNA) where: Base-Base interactions energy: -303.334 where: short stacking energy: -125.670 Base-Backbone interact. energy: -2.418 local terms energy: -151.049356 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -469.743382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.743382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.291759 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -132.315 Base-Backbone interact. energy: 1.141 local terms energy: -153.031480 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -33.380 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -409.397135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.397135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.369535 (E_RNA) where: Base-Base interactions energy: -281.733 where: short stacking energy: -111.110 Base-Backbone interact. energy: -1.192 local terms energy: -131.444526 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -400.737671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.737671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445130 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -101.973 Base-Backbone interact. energy: 0.833 local terms energy: -125.726168 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -348.448137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.601073 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -90.889 Base-Backbone interact. energy: -1.134 local terms energy: -109.162212 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -25.382 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: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -327.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332844 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -105.341 Base-Backbone interact. energy: -1.079 local terms energy: -109.808661 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -337.668096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.821533 (E_RNA) where: Base-Base interactions energy: -223.267 where: short stacking energy: -96.929 Base-Backbone interact. energy: -1.986 local terms energy: -113.568219 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -302.071536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.323050 (E_RNA) where: Base-Base interactions energy: -200.237 where: short stacking energy: -81.748 Base-Backbone interact. energy: -0.657 local terms energy: -106.428336 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -233.187288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.187288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.987589 (E_RNA) where: Base-Base interactions energy: -137.064 where: short stacking energy: -58.369 Base-Backbone interact. energy: -0.605 local terms energy: -103.317823 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -499.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104451 (E_RNA) where: Base-Base interactions energy: -352.351 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.841 local terms energy: -150.594035 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -440.963385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.963385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425347 (E_RNA) where: Base-Base interactions energy: -304.818 where: short stacking energy: -123.778 Base-Backbone interact. energy: -1.508 local terms energy: -138.100185 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 3.462 (S_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: -454.288869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.288869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.001714 (E_RNA) where: Base-Base interactions energy: -323.831 where: short stacking energy: -139.141 Base-Backbone interact. energy: 2.090 local terms energy: -133.260248 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -29.187 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -393.607412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.897241 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -114.090 Base-Backbone interact. energy: 2.007 local terms energy: -143.312140 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 8.290 (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: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -369.076048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.076048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497079 (E_RNA) where: Base-Base interactions energy: -255.919 where: short stacking energy: -110.942 Base-Backbone interact. energy: 0.077 local terms energy: -114.655143 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -366.330424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.636168 (E_RNA) where: Base-Base interactions energy: -250.249 where: short stacking energy: -96.793 Base-Backbone interact. energy: 0.146 local terms energy: -116.533670 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -324.827363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.827363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.843159 (E_RNA) where: Base-Base interactions energy: -195.077 where: short stacking energy: -77.046 Base-Backbone interact. energy: -2.449 local terms energy: -129.316973 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -313.694139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.694139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.826741 (E_RNA) where: Base-Base interactions energy: -220.487 where: short stacking energy: -81.662 Base-Backbone interact. energy: 0.031 local terms energy: -94.370714 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -301.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.853553 (E_RNA) where: Base-Base interactions energy: -194.934 where: short stacking energy: -80.849 Base-Backbone interact. energy: 0.416 local terms energy: -116.335310 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -277.528326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.528326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254697 (E_RNA) where: Base-Base interactions energy: -178.091 where: short stacking energy: -75.650 Base-Backbone interact. energy: 0.086 local terms energy: -107.249543 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -487.645697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.219012 (E_RNA) where: Base-Base interactions energy: -346.752 where: short stacking energy: -130.367 Base-Backbone interact. energy: 0.543 local terms energy: -144.010607 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -462.723134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.230024 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.581 local terms energy: -136.796375 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 2.507 (S_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: 53 Temperature: 1.000000 Total energy: -430.988451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.988451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.148941 (E_RNA) where: Base-Base interactions energy: -293.751 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.983 local terms energy: -143.414588 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 7.160 (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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -397.555035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.555035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.120126 (E_RNA) where: Base-Base interactions energy: -261.612 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.691 local terms energy: -135.817459 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -374.817494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.651583 (E_RNA) where: Base-Base interactions energy: -255.324 where: short stacking energy: -107.416 Base-Backbone interact. energy: -1.461 local terms energy: -123.866353 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -373.983357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.983357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.525675 (E_RNA) where: Base-Base interactions energy: -249.481 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.959 local terms energy: -124.085188 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -23.770 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -340.947588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.947588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.236561 (E_RNA) where: Base-Base interactions energy: -222.155 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.594 local terms energy: -118.488234 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -19.865 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: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -335.526775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.526775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.855200 (E_RNA) where: Base-Base interactions energy: -217.395 where: short stacking energy: -90.755 Base-Backbone interact. energy: -1.232 local terms energy: -122.228374 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -284.598331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.598331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.723948 (E_RNA) where: Base-Base interactions energy: -184.758 where: short stacking energy: -70.713 Base-Backbone interact. energy: -1.536 local terms energy: -100.429705 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -272.478625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.478625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.156239 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -81.170 Base-Backbone interact. energy: 1.432 local terms energy: -92.280935 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -477.090726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265795 (E_RNA) where: Base-Base interactions energy: -330.974 where: short stacking energy: -137.465 Base-Backbone interact. energy: 0.968 local terms energy: -147.259315 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -35.683 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: 54 Temperature: 0.950000 Total energy: -465.559635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.924605 (E_RNA) where: Base-Base interactions energy: -325.928 where: short stacking energy: -119.240 Base-Backbone interact. energy: -1.676 local terms energy: -140.320243 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -423.591942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.591942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.715134 (E_RNA) where: Base-Base interactions energy: -292.017 where: short stacking energy: -113.111 Base-Backbone interact. energy: 2.652 local terms energy: -141.350610 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 7.123 (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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -408.558607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.558607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.856655 (E_RNA) where: Base-Base interactions energy: -290.566 where: short stacking energy: -107.505 Base-Backbone interact. energy: -1.112 local terms energy: -118.178529 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -389.092079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.234328 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -105.779 Base-Backbone interact. energy: -1.054 local terms energy: -125.632461 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -375.163280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.163280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.492446 (E_RNA) where: Base-Base interactions energy: -259.339 where: short stacking energy: -126.775 Base-Backbone interact. energy: -1.078 local terms energy: -120.074516 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -332.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.429498 (E_RNA) where: Base-Base interactions energy: -221.277 where: short stacking energy: -98.516 Base-Backbone interact. energy: -1.125 local terms energy: -114.027322 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 3.752 (S_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: -311.503911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.503911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.002539 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.433 local terms energy: -107.429064 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -301.234800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.234800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.644909 (E_RNA) where: Base-Base interactions energy: -190.104 where: short stacking energy: -84.569 Base-Backbone interact. energy: -2.154 local terms energy: -118.387415 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 9.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -267.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.869367 (E_RNA) where: Base-Base interactions energy: -170.001 where: short stacking energy: -72.907 Base-Backbone interact. energy: 1.876 local terms energy: -104.743729 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -480.481520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.481520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698224 (E_RNA) where: Base-Base interactions energy: -333.303 where: short stacking energy: -142.894 Base-Backbone interact. energy: -0.243 local terms energy: -147.152792 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -458.660261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.660261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.315029 (E_RNA) where: Base-Base interactions energy: -312.611 where: short stacking energy: -119.501 Base-Backbone interact. energy: -0.035 local terms energy: -147.668325 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -28.927 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -418.948791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.948791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345998 (E_RNA) where: Base-Base interactions energy: -284.172 where: short stacking energy: -112.428 Base-Backbone interact. energy: 1.057 local terms energy: -138.231103 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -415.861123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.861123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.741233 (E_RNA) where: Base-Base interactions energy: -294.171 where: short stacking energy: -99.815 Base-Backbone interact. energy: 0.734 local terms energy: -123.303855 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -383.570936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005979 (E_RNA) where: Base-Base interactions energy: -256.227 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.060 local terms energy: -127.719573 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -22.841 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -339.211758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.211758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.352527 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -103.962 Base-Backbone interact. energy: -1.022 local terms energy: -131.131503 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 9.141 (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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -361.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.736786 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -105.036 Base-Backbone interact. energy: -0.454 local terms energy: -121.988058 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 2.502 (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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -328.894895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.894895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.749670 (E_RNA) where: Base-Base interactions energy: -208.739 where: short stacking energy: -85.608 Base-Backbone interact. energy: -2.726 local terms energy: -124.284662 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -303.894928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.894928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774206 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -84.208 Base-Backbone interact. energy: -1.779 local terms energy: -119.243642 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -254.415194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.246418 (E_RNA) where: Base-Base interactions energy: -154.091 where: short stacking energy: -65.357 Base-Backbone interact. energy: -1.143 local terms energy: -103.012400 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -500.928814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.928814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550437 (E_RNA) where: Base-Base interactions energy: -352.491 where: short stacking energy: -152.896 Base-Backbone interact. energy: 1.424 local terms energy: -150.483673 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -470.552225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.552225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010362 (E_RNA) where: Base-Base interactions energy: -339.553 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.475 local terms energy: -132.982018 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -422.270881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.270881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.266950 (E_RNA) where: Base-Base interactions energy: -287.145 where: short stacking energy: -122.819 Base-Backbone interact. energy: 3.582 local terms energy: -139.704237 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -402.656919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.656919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.270295 (E_RNA) where: Base-Base interactions energy: -279.629 where: short stacking energy: -100.419 Base-Backbone interact. energy: -1.290 local terms energy: -122.351318 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -385.682620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.682620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.724191 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.331 local terms energy: -122.007936 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -367.536534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.536534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.318947 (E_RNA) where: Base-Base interactions energy: -242.715 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.557 local terms energy: -131.047105 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -373.103924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.044671 (E_RNA) where: Base-Base interactions energy: -245.437 where: short stacking energy: -110.482 Base-Backbone interact. energy: -1.640 local terms energy: -126.968353 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -333.026723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.026723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.739874 (E_RNA) where: Base-Base interactions energy: -227.562 where: short stacking energy: -100.041 Base-Backbone interact. energy: 0.535 local terms energy: -114.712648 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -289.747135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.745171 (E_RNA) where: Base-Base interactions energy: -191.739 where: short stacking energy: -70.617 Base-Backbone interact. energy: -1.180 local terms energy: -97.826443 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -250.495634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.495634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.436168 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -75.006 Base-Backbone interact. energy: -1.269 local terms energy: -100.250594 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 15.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -470.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.103957 (E_RNA) where: Base-Base interactions energy: -325.897 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.488 local terms energy: -144.718386 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -467.124676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.290295 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.927 local terms energy: -136.871660 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -430.051200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.051200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.319839 (E_RNA) where: Base-Base interactions energy: -290.476 where: short stacking energy: -125.796 Base-Backbone interact. energy: -2.269 local terms energy: -137.574441 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -28.628 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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -406.004606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.004606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.671387 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -105.168 Base-Backbone interact. energy: 0.917 local terms energy: -132.069205 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -25.788 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -395.215819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.359618 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.256 local terms energy: -124.275625 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -19.946 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -363.557363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.107964 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -112.324 Base-Backbone interact. energy: -1.059 local terms energy: -111.285321 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -348.967840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.967840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.455719 (E_RNA) where: Base-Base interactions energy: -225.641 where: short stacking energy: -103.788 Base-Backbone interact. energy: -1.046 local terms energy: -130.768368 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -307.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.977370 (E_RNA) where: Base-Base interactions energy: -187.847 where: short stacking energy: -77.253 Base-Backbone interact. energy: -3.973 local terms energy: -118.157855 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -322.201253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.201253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.186080 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -93.169 Base-Backbone interact. energy: -1.380 local terms energy: -105.603610 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -248.834477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.834477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865650 (E_RNA) where: Base-Base interactions energy: -173.985 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.811 local terms energy: -87.070014 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 13.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -475.059143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.059143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.306361 (E_RNA) where: Base-Base interactions energy: -327.935 where: short stacking energy: -138.238 Base-Backbone interact. energy: -2.066 local terms energy: -145.305365 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -32.353 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -464.975658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.975658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.943296 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -121.866 Base-Backbone interact. energy: 3.849 local terms energy: -132.572968 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -416.308765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.308765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.587325 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -109.580 Base-Backbone interact. energy: 0.690 local terms energy: -138.284829 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -406.978155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.978155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.312828 (E_RNA) where: Base-Base interactions energy: -286.156 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.366 local terms energy: -120.791335 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -20.381 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: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -375.256151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.277723 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.311 local terms energy: -121.530640 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -28.027 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -364.329864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.329864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.901438 (E_RNA) where: Base-Base interactions energy: -250.328 where: short stacking energy: -104.719 Base-Backbone interact. energy: 0.173 local terms energy: -114.745783 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -20.279 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: 58 Temperature: 1.200000 Total energy: -321.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715485 (E_RNA) where: Base-Base interactions energy: -212.003 where: short stacking energy: -90.812 Base-Backbone interact. energy: 0.924 local terms energy: -111.636772 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -344.700364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510401 (E_RNA) where: Base-Base interactions energy: -222.378 where: short stacking energy: -95.168 Base-Backbone interact. energy: -1.533 local terms energy: -128.599363 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -313.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.848256 (E_RNA) where: Base-Base interactions energy: -195.233 where: short stacking energy: -73.884 Base-Backbone interact. energy: -0.790 local terms energy: -117.825037 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -226.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.054114 (E_RNA) where: Base-Base interactions energy: -129.490 where: short stacking energy: -58.174 Base-Backbone interact. energy: 0.224 local terms energy: -107.788376 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -477.696897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.696897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897106 (E_RNA) where: Base-Base interactions energy: -335.427 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.281 local terms energy: -142.188879 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -464.631725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.631725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.787881 (E_RNA) where: Base-Base interactions energy: -338.828 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.489 local terms energy: -128.470748 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 3.156 (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: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -416.072884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.072884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.588884 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -137.140 Base-Backbone interact. energy: 0.348 local terms energy: -143.376031 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -405.067719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.067719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.060958 (E_RNA) where: Base-Base interactions energy: -283.400 where: short stacking energy: -106.223 Base-Backbone interact. energy: 0.596 local terms energy: -123.256405 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -361.162832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.162832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.109478 (E_RNA) where: Base-Base interactions energy: -239.707 where: short stacking energy: -107.224 Base-Backbone interact. energy: -0.041 local terms energy: -123.361843 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -391.728747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.728747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.906806 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.465 local terms energy: -120.969514 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -25.157 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -330.561034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.561034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.638319 (E_RNA) where: Base-Base interactions energy: -215.981 where: short stacking energy: -98.416 Base-Backbone interact. energy: 0.168 local terms energy: -115.825682 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -331.596529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.596529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123401 (E_RNA) where: Base-Base interactions energy: -221.816 where: short stacking energy: -89.000 Base-Backbone interact. energy: 0.017 local terms energy: -110.323838 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -315.393038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.393038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.468108 (E_RNA) where: Base-Base interactions energy: -211.325 where: short stacking energy: -86.007 Base-Backbone interact. energy: -0.497 local terms energy: -107.645500 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 4.075 (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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -245.743503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.743503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050193 (E_RNA) where: Base-Base interactions energy: -158.263 where: short stacking energy: -66.045 Base-Backbone interact. energy: 0.852 local terms energy: -96.638660 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 8.307 (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: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -470.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925652 (E_RNA) where: Base-Base interactions energy: -351.164 where: short stacking energy: -137.426 Base-Backbone interact. energy: 0.161 local terms energy: -119.922504 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -24.725 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -468.174109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.174109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337717 (E_RNA) where: Base-Base interactions energy: -332.900 where: short stacking energy: -120.742 Base-Backbone interact. energy: 0.959 local terms energy: -139.396594 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 3.164 (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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -400.183053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.183053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.642869 (E_RNA) where: Base-Base interactions energy: -276.311 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.408 local terms energy: -123.924425 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -411.320704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.956193 (E_RNA) where: Base-Base interactions energy: -275.603 where: short stacking energy: -113.236 Base-Backbone interact. energy: 1.885 local terms energy: -138.238337 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -29.129 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -387.763494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.525189 (E_RNA) where: Base-Base interactions energy: -268.031 where: short stacking energy: -105.560 Base-Backbone interact. energy: -0.244 local terms energy: -121.250256 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -394.344768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.344768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580205 (E_RNA) where: Base-Base interactions energy: -274.327 where: short stacking energy: -105.593 Base-Backbone interact. energy: -1.354 local terms energy: -118.898949 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -27.130 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: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -333.244189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.244189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.453113 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -107.948 Base-Backbone interact. energy: 0.232 local terms energy: -116.046611 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -321.134255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.134255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.270082 (E_RNA) where: Base-Base interactions energy: -215.051 where: short stacking energy: -81.603 Base-Backbone interact. energy: 1.186 local terms energy: -109.405262 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -323.545011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.545011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.306410 (E_RNA) where: Base-Base interactions energy: -228.439 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.874 local terms energy: -98.993490 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -244.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.311252 (E_RNA) where: Base-Base interactions energy: -163.428 where: short stacking energy: -72.228 Base-Backbone interact. energy: -0.194 local terms energy: -84.688891 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 3.758 (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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -478.114801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.601078 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -139.363 Base-Backbone interact. energy: 1.398 local terms energy: -148.326869 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -35.418 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: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -477.766317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.766317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.120444 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -126.669 Base-Backbone interact. energy: 0.815 local terms energy: -143.851410 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -411.098561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.098561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.206352 (E_RNA) where: Base-Base interactions energy: -285.608 where: short stacking energy: -111.866 Base-Backbone interact. energy: 0.775 local terms energy: -126.372940 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -24.651 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -414.005035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.005035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.052267 (E_RNA) where: Base-Base interactions energy: -285.556 where: short stacking energy: -126.690 Base-Backbone interact. energy: 6.273 local terms energy: -134.769716 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -32.640 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: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -384.760078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.108971 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.190 local terms energy: -130.411746 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -357.438977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.438977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904486 (E_RNA) where: Base-Base interactions energy: -228.997 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.787 local terms energy: -134.120231 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -346.977815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.977815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.855691 (E_RNA) where: Base-Base interactions energy: -236.943 where: short stacking energy: -95.254 Base-Backbone interact. energy: -0.192 local terms energy: -113.721092 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 3.878 (S_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: 61 Temperature: 1.250000 Total energy: -341.609609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.110718 (E_RNA) where: Base-Base interactions energy: -224.032 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.032 local terms energy: -121.046758 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -303.034337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.034337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239176 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -86.648 Base-Backbone interact. energy: -1.045 local terms energy: -92.042339 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -16.322 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: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -295.757623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.410045 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -78.834 Base-Backbone interact. energy: 0.953 local terms energy: -104.836712 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -488.066104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.066104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.767069 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -146.744 Base-Backbone interact. energy: 0.490 local terms energy: -148.752603 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -481.180737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.180737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.689117 (E_RNA) where: Base-Base interactions energy: -339.242 where: short stacking energy: -133.482 Base-Backbone interact. energy: 1.223 local terms energy: -145.669814 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 2.508 (S_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: 62 Temperature: 1.000000 Total energy: -430.314910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.610713 (E_RNA) where: Base-Base interactions energy: -308.099 where: short stacking energy: -120.789 Base-Backbone interact. energy: 2.461 local terms energy: -124.973597 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -412.742226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.742226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.334256 (E_RNA) where: Base-Base interactions energy: -276.531 where: short stacking energy: -125.727 Base-Backbone interact. energy: 3.718 local terms energy: -140.521142 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.848 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: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -375.576262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.260991 (E_RNA) where: Base-Base interactions energy: -239.668 where: short stacking energy: -106.242 Base-Backbone interact. energy: 0.660 local terms energy: -137.253156 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -353.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.149772 (E_RNA) where: Base-Base interactions energy: -231.539 where: short stacking energy: -103.067 Base-Backbone interact. energy: -1.250 local terms energy: -127.360588 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -353.301483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.301483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.613465 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -103.380 Base-Backbone interact. energy: -0.561 local terms energy: -113.598788 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 5.312 (S_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: 62 Temperature: 1.250000 Total energy: -338.436130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.436130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.807109 (E_RNA) where: Base-Base interactions energy: -230.846 where: short stacking energy: -99.987 Base-Backbone interact. energy: 0.649 local terms energy: -113.610290 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -308.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.128951 (E_RNA) where: Base-Base interactions energy: -185.399 where: short stacking energy: -77.382 Base-Backbone interact. energy: -1.318 local terms energy: -123.411091 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -309.780620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.780620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.856373 (E_RNA) where: Base-Base interactions energy: -202.879 where: short stacking energy: -94.927 Base-Backbone interact. energy: -1.320 local terms energy: -108.657156 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 3.076 (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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -472.068098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.359325 (E_RNA) where: Base-Base interactions energy: -325.008 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.354 local terms energy: -146.997569 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -478.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594876 (E_RNA) where: Base-Base interactions energy: -348.074 where: short stacking energy: -125.143 Base-Backbone interact. energy: -1.447 local terms energy: -132.074015 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -431.614717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.614717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.848516 (E_RNA) where: Base-Base interactions energy: -304.209 where: short stacking energy: -115.919 Base-Backbone interact. energy: 0.817 local terms energy: -128.457242 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -29.266 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: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -428.067304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.067304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.706362 (E_RNA) where: Base-Base interactions energy: -286.261 where: short stacking energy: -125.426 Base-Backbone interact. energy: 1.646 local terms energy: -145.091420 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -374.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283630 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -107.573 Base-Backbone interact. energy: 4.269 local terms energy: -122.883964 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -24.221 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -381.454108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.225138 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.388 local terms energy: -124.972094 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -330.355680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.355680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.054755 (E_RNA) where: Base-Base interactions energy: -212.582 where: short stacking energy: -82.209 Base-Backbone interact. energy: -0.643 local terms energy: -121.830417 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -324.007341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.007341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993833 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.175 local terms energy: -109.624096 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 2.986 (S_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: 63 Temperature: 1.300000 Total energy: -323.976392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.976392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971181 (E_RNA) where: Base-Base interactions energy: -213.247 where: short stacking energy: -99.667 Base-Backbone interact. energy: 0.349 local terms energy: -112.073313 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -306.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651553 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -86.433 Base-Backbone interact. energy: 0.872 local terms energy: -112.002139 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -477.294840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.294840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.536615 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -118.926 Base-Backbone interact. energy: -1.197 local terms energy: -145.050142 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -487.172547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.606755 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -142.903 Base-Backbone interact. energy: -1.264 local terms energy: -141.271886 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -32.620 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: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -448.600392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.600392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.282941 (E_RNA) where: Base-Base interactions energy: -330.549 where: short stacking energy: -122.891 Base-Backbone interact. energy: -0.072 local terms energy: -118.661713 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.342 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -415.464498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.464498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.072390 (E_RNA) where: Base-Base interactions energy: -285.771 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.997 local terms energy: -133.304253 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -391.516455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954590 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -109.202 Base-Backbone interact. energy: -1.162 local terms energy: -129.215455 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -358.772632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.772632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569720 (E_RNA) where: Base-Base interactions energy: -236.668 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.433 local terms energy: -129.468956 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -337.961364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.961364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856709 (E_RNA) where: Base-Base interactions energy: -227.024 where: short stacking energy: -111.633 Base-Backbone interact. energy: 1.884 local terms energy: -116.716659 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 3.895 (S_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: 64 Temperature: 1.250000 Total energy: -323.471425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.471425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.247178 (E_RNA) where: Base-Base interactions energy: -217.691 where: short stacking energy: -95.259 Base-Backbone interact. energy: -0.783 local terms energy: -111.773185 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -304.031201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.031201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.628232 (E_RNA) where: Base-Base interactions energy: -188.978 where: short stacking energy: -70.558 Base-Backbone interact. energy: -1.046 local terms energy: -116.605055 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 2.597 (S_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: 64 Temperature: 1.350000 Total energy: -287.187692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.187692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.597853 (E_RNA) where: Base-Base interactions energy: -197.734 where: short stacking energy: -84.635 Base-Backbone interact. energy: -1.368 local terms energy: -92.496083 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -0.446 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -476.146831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733694 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.552 local terms energy: -150.959248 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -36.912 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -461.823286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.823286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047781 (E_RNA) where: Base-Base interactions energy: -328.676 where: short stacking energy: -116.697 Base-Backbone interact. energy: 0.058 local terms energy: -134.430385 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -429.360623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.360623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.510190 (E_RNA) where: Base-Base interactions energy: -305.129 where: short stacking energy: -107.758 Base-Backbone interact. energy: 1.677 local terms energy: -126.058763 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -25.094 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -391.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661768 (E_RNA) where: Base-Base interactions energy: -257.252 where: short stacking energy: -113.394 Base-Backbone interact. energy: -1.582 local terms energy: -132.827701 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -26.514 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -397.129932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.129932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.839805 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -122.209 Base-Backbone interact. energy: 0.900 local terms energy: -136.348262 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -353.706117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.706117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.320192 (E_RNA) where: Base-Base interactions energy: -225.651 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.287 local terms energy: -133.381608 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 5.614 (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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -335.219897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.219897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.135132 (E_RNA) where: Base-Base interactions energy: -216.371 where: short stacking energy: -106.839 Base-Backbone interact. energy: -1.006 local terms energy: -122.758457 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -348.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.843912 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -102.293 Base-Backbone interact. energy: -1.487 local terms energy: -127.011823 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 6.319 (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: 65 Temperature: 1.300000 Total energy: -309.067769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.086327 (E_RNA) where: Base-Base interactions energy: -203.584 where: short stacking energy: -85.553 Base-Backbone interact. energy: 0.395 local terms energy: -110.897440 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 5.019 (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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -303.960557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.960557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.471646 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -95.318 Base-Backbone interact. energy: 1.647 local terms energy: -105.149376 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -487.069899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.069899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.075691 (E_RNA) where: Base-Base interactions energy: -344.986 where: short stacking energy: -125.630 Base-Backbone interact. energy: 3.653 local terms energy: -148.742120 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -32.683 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -466.157742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.157742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.589096 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -124.293 Base-Backbone interact. energy: 0.280 local terms energy: -136.546934 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -412.085527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.085527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.858608 (E_RNA) where: Base-Base interactions energy: -273.743 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.054 local terms energy: -139.061231 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -401.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.756400 (E_RNA) where: Base-Base interactions energy: -276.035 where: short stacking energy: -109.010 Base-Backbone interact. energy: 0.639 local terms energy: -126.360132 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -379.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.315029 (E_RNA) where: Base-Base interactions energy: -258.676 where: short stacking energy: -116.860 Base-Backbone interact. energy: -0.920 local terms energy: -121.718980 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 2.081 (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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -355.935196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.935196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803138 (E_RNA) where: Base-Base interactions energy: -230.936 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.829 local terms energy: -128.038183 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -325.828768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.828768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.905988 (E_RNA) where: Base-Base interactions energy: -206.859 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.276 local terms energy: -121.771121 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -313.992079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.950792 (E_RNA) where: Base-Base interactions energy: -220.601 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.482 local terms energy: -97.867673 where: bonds (distance) C4'-P energy: -6.020 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -312.995328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.995328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.902947 (E_RNA) where: Base-Base interactions energy: -201.925 where: short stacking energy: -91.637 Base-Backbone interact. energy: 4.165 local terms energy: -119.143378 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -307.934054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.273235 (E_RNA) where: Base-Base interactions energy: -202.090 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.617 local terms energy: -109.565627 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 4.339 (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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -485.222965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.222965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135279 (E_RNA) where: Base-Base interactions energy: -344.707 where: short stacking energy: -132.098 Base-Backbone interact. energy: 2.192 local terms energy: -145.620695 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -483.318986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.752273 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -141.645 Base-Backbone interact. energy: 0.878 local terms energy: -137.415437 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -28.714 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -401.685858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.685858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.963465 (E_RNA) where: Base-Base interactions energy: -284.592 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.109 local terms energy: -118.263113 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -378.784816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.668753 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -118.701 Base-Backbone interact. energy: -2.535 local terms energy: -122.701587 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -406.550706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.550706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.074131 (E_RNA) where: Base-Base interactions energy: -294.944 where: short stacking energy: -111.060 Base-Backbone interact. energy: 0.631 local terms energy: -112.761363 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -364.964861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.568454 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.820 local terms energy: -126.013926 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 7.604 (S_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: 67 Temperature: 1.200000 Total energy: -320.756658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.756658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.867069 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.392 local terms energy: -118.313827 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 3.110 (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: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -329.797882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.717021 (E_RNA) where: Base-Base interactions energy: -213.007 where: short stacking energy: -98.917 Base-Backbone interact. energy: 1.827 local terms energy: -121.537001 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -319.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.806710 (E_RNA) where: Base-Base interactions energy: -212.241 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.202 local terms energy: -107.363392 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -17.476 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -296.577037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.577037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.849164 (E_RNA) where: Base-Base interactions energy: -195.149 where: short stacking energy: -87.530 Base-Backbone interact. energy: 0.798 local terms energy: -106.498560 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -481.394278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.394278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.640568 (E_RNA) where: Base-Base interactions energy: -343.414 where: short stacking energy: -139.034 Base-Backbone interact. energy: 4.478 local terms energy: -142.704407 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -33.039 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: 68 Temperature: 0.950000 Total energy: -468.116497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.116497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872510 (E_RNA) where: Base-Base interactions energy: -338.455 where: short stacking energy: -113.618 Base-Backbone interact. energy: 1.875 local terms energy: -134.292442 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 2.756 (S_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: 68 Temperature: 1.000000 Total energy: -425.460008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.460008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.735256 (E_RNA) where: Base-Base interactions energy: -286.947 where: short stacking energy: -119.864 Base-Backbone interact. energy: -1.501 local terms energy: -137.287367 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -26.241 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -398.406794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.406794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.788578 (E_RNA) where: Base-Base interactions energy: -282.635 where: short stacking energy: -120.745 Base-Backbone interact. energy: -2.408 local terms energy: -113.745215 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -25.916 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -405.956967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.956967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.537578 (E_RNA) where: Base-Base interactions energy: -290.311 where: short stacking energy: -110.559 Base-Backbone interact. energy: 0.745 local terms energy: -116.971696 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -355.353815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.353815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.993786 (E_RNA) where: Base-Base interactions energy: -243.242 where: short stacking energy: -97.196 Base-Backbone interact. energy: -1.086 local terms energy: -115.666454 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -348.031556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.031556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.090452 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -100.092 Base-Backbone interact. energy: 2.475 local terms energy: -110.739759 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -333.758082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.758082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.027019 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -93.625 Base-Backbone interact. energy: -1.126 local terms energy: -113.436840 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -17.420 Dist. restrs. and SS energy: 3.269 (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: 68 Temperature: 1.300000 Total energy: -316.811528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.811528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.541395 (E_RNA) where: Base-Base interactions energy: -216.747 where: short stacking energy: -102.496 Base-Backbone interact. energy: 0.480 local terms energy: -104.274487 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -291.988074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.988074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991397 (E_RNA) where: Base-Base interactions energy: -188.047 where: short stacking energy: -68.374 Base-Backbone interact. energy: -0.801 local terms energy: -106.142672 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -503.826005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.826005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.091987 (E_RNA) where: Base-Base interactions energy: -353.348 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.685 local terms energy: -150.058511 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -30.706 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: 69 Temperature: 0.950000 Total energy: -463.731307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.731307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.289265 (E_RNA) where: Base-Base interactions energy: -332.412 where: short stacking energy: -108.761 Base-Backbone interact. energy: 2.027 local terms energy: -135.904090 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -416.858253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.858253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.423974 (E_RNA) where: Base-Base interactions energy: -283.622 where: short stacking energy: -110.141 Base-Backbone interact. energy: 0.181 local terms energy: -133.982910 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -402.433759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.433759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783009 (E_RNA) where: Base-Base interactions energy: -275.654 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.356 local terms energy: -126.772833 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -406.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.958267 (E_RNA) where: Base-Base interactions energy: -279.502 where: short stacking energy: -110.526 Base-Backbone interact. energy: -1.331 local terms energy: -126.125317 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -21.516 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -358.659449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.659449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.325667 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -109.264 Base-Backbone interact. energy: -0.759 local terms energy: -118.781719 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -318.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452592 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -84.481 Base-Backbone interact. energy: -1.071 local terms energy: -118.861232 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -342.375053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.375053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.833481 (E_RNA) where: Base-Base interactions energy: -224.193 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.575 local terms energy: -124.065401 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -330.259465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.259465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354808 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -93.296 Base-Backbone interact. energy: -0.991 local terms energy: -116.467426 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -288.746065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.088412 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -80.182 Base-Backbone interact. energy: 1.307 local terms energy: -99.159011 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -471.245728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.245728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.281344 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -128.800 Base-Backbone interact. energy: 1.604 local terms energy: -130.564713 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 3.036 (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: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -475.420714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.420714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.611831 (E_RNA) where: Base-Base interactions energy: -345.934 where: short stacking energy: -134.088 Base-Backbone interact. energy: -0.455 local terms energy: -129.222910 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -30.624 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -403.720650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.720650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.913874 (E_RNA) where: Base-Base interactions energy: -273.879 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.404 local terms energy: -129.631065 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -27.544 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -405.725325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.725325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.474289 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -117.991 Base-Backbone interact. energy: -2.087 local terms energy: -127.909119 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -380.727188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.727188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.024134 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -107.259 Base-Backbone interact. energy: 1.546 local terms energy: -118.157279 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -339.035414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.364273 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -96.004 Base-Backbone interact. energy: -1.028 local terms energy: -109.530703 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -324.381048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.381048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.968795 (E_RNA) where: Base-Base interactions energy: -209.539 where: short stacking energy: -81.826 Base-Backbone interact. energy: 3.280 local terms energy: -118.710142 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -21.664 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -353.733513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.733513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.543414 (E_RNA) where: Base-Base interactions energy: -232.825 where: short stacking energy: -103.756 Base-Backbone interact. energy: 0.065 local terms energy: -128.783583 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -323.589716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219773 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -90.643 Base-Backbone interact. energy: 3.691 local terms energy: -97.783063 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 1.630 (S_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: 70 Temperature: 1.350000 Total energy: -281.151238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.151238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.920575 (E_RNA) where: Base-Base interactions energy: -173.461 where: short stacking energy: -54.699 Base-Backbone interact. energy: -1.338 local terms energy: -107.121326 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -11.513 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: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -455.878181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.878181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512475 (E_RNA) where: Base-Base interactions energy: -321.334 where: short stacking energy: -128.481 Base-Backbone interact. energy: 1.560 local terms energy: -138.738476 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -484.574460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.574460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.288730 (E_RNA) where: Base-Base interactions energy: -343.522 where: short stacking energy: -141.653 Base-Backbone interact. energy: 0.522 local terms energy: -142.289161 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -35.258 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -413.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.191316 (E_RNA) where: Base-Base interactions energy: -275.823 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.470 local terms energy: -137.898015 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -26.420 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -399.502861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.502861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.682868 (E_RNA) where: Base-Base interactions energy: -284.253 where: short stacking energy: -99.017 Base-Backbone interact. energy: -0.341 local terms energy: -115.088967 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -22.393 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -403.789003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.789003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.836505 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -117.754 Base-Backbone interact. energy: -2.360 local terms energy: -138.098665 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 5.048 (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: 71 Temperature: 1.150000 Total energy: -333.325196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.325196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.831780 (E_RNA) where: Base-Base interactions energy: -218.050 where: short stacking energy: -89.301 Base-Backbone interact. energy: -1.363 local terms energy: -118.418962 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 4.507 (S_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: 71 Temperature: 1.200000 Total energy: -337.873123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.873123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.901454 (E_RNA) where: Base-Base interactions energy: -210.997 where: short stacking energy: -94.221 Base-Backbone interact. energy: 0.446 local terms energy: -128.350943 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -336.636040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.636040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.763390 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -103.373 Base-Backbone interact. energy: -1.682 local terms energy: -111.555232 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 7.127 (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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -309.447542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.447542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.356188 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -85.740 Base-Backbone interact. energy: -1.247 local terms energy: -110.330855 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: 0.133 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -300.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.805162 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -86.163 Base-Backbone interact. energy: -1.035 local terms energy: -107.219011 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -487.515692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.515692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058030 (E_RNA) where: Base-Base interactions energy: -348.022 where: short stacking energy: -130.778 Base-Backbone interact. energy: 2.526 local terms energy: -142.561310 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -29.820 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -477.805540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.805540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131583 (E_RNA) where: Base-Base interactions energy: -346.463 where: short stacking energy: -131.678 Base-Backbone interact. energy: -1.455 local terms energy: -132.214234 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 2.326 (S_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: 72 Temperature: 1.000000 Total energy: -439.227234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.227234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.675480 (E_RNA) where: Base-Base interactions energy: -310.246 where: short stacking energy: -107.026 Base-Backbone interact. energy: 1.203 local terms energy: -130.631854 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -23.223 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -385.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.730156 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -97.524 Base-Backbone interact. energy: -0.663 local terms energy: -134.656267 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -28.043 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -401.893863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.893863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.760766 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -112.244 Base-Backbone interact. energy: -1.430 local terms energy: -139.230211 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -356.664009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.664009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.737243 (E_RNA) where: Base-Base interactions energy: -234.608 where: short stacking energy: -93.687 Base-Backbone interact. energy: -1.441 local terms energy: -124.687731 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 4.073 (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: 72 Temperature: 1.200000 Total energy: -350.397348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.397348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.432064 (E_RNA) where: Base-Base interactions energy: -222.303 where: short stacking energy: -106.375 Base-Backbone interact. energy: 0.568 local terms energy: -130.697219 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 2.035 (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: 72 Temperature: 1.250000 Total energy: -322.902678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.902678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.472440 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.562 local terms energy: -114.486742 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -298.147340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.147340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560065 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.456 local terms energy: -117.034504 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 8.413 (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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -298.179081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.179081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.542342 (E_RNA) where: Base-Base interactions energy: -192.779 where: short stacking energy: -86.016 Base-Backbone interact. energy: -1.309 local terms energy: -109.454007 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -482.820882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.820882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.201318 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -134.485 Base-Backbone interact. energy: 1.804 local terms energy: -152.666995 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -473.561579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.561579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192565 (E_RNA) where: Base-Base interactions energy: -340.013 where: short stacking energy: -137.284 Base-Backbone interact. energy: 5.518 local terms energy: -141.697273 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -433.573840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.573840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.812108 (E_RNA) where: Base-Base interactions energy: -304.915 where: short stacking energy: -111.462 Base-Backbone interact. energy: 1.703 local terms energy: -130.599467 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -382.839124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.839124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.096514 (E_RNA) where: Base-Base interactions energy: -258.730 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.749 local terms energy: -129.617467 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -405.160847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.617823 (E_RNA) where: Base-Base interactions energy: -280.962 where: short stacking energy: -107.906 Base-Backbone interact. energy: 0.259 local terms energy: -124.914709 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -364.044750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.660245 (E_RNA) where: Base-Base interactions energy: -224.499 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.478 local terms energy: -141.683116 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -338.938046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.782323 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.141 local terms energy: -125.817443 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -319.726852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.726852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.674256 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -87.145 Base-Backbone interact. energy: -1.786 local terms energy: -109.276203 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -313.916963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.959948 (E_RNA) where: Base-Base interactions energy: -219.123 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.433 local terms energy: -101.404135 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 7.043 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -283.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.105097 (E_RNA) where: Base-Base interactions energy: -191.410 where: short stacking energy: -66.067 Base-Backbone interact. energy: 1.782 local terms energy: -95.477256 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 1.281 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -473.233909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.233909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.252262 (E_RNA) where: Base-Base interactions energy: -335.908 where: short stacking energy: -136.136 Base-Backbone interact. energy: 3.106 local terms energy: -142.450548 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -472.268501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.652004 (E_RNA) where: Base-Base interactions energy: -342.783 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.612 local terms energy: -129.257806 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -29.712 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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -468.044503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.044503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.449344 (E_RNA) where: Base-Base interactions energy: -320.942 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.825 local terms energy: -146.682472 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -27.092 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -399.013790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.013790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.416048 (E_RNA) where: Base-Base interactions energy: -275.323 where: short stacking energy: -116.465 Base-Backbone interact. energy: 1.564 local terms energy: -130.656576 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -382.442055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.478655 (E_RNA) where: Base-Base interactions energy: -260.674 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.610 local terms energy: -122.195020 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -379.724533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.724533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599306 (E_RNA) where: Base-Base interactions energy: -252.321 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.485 local terms energy: -132.793199 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -334.551450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.847973 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.889 local terms energy: -121.697178 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -20.512 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -340.174486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.174486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.123984 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -98.191 Base-Backbone interact. energy: -0.947 local terms energy: -121.670408 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -293.944691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.944691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.385678 (E_RNA) where: Base-Base interactions energy: -185.755 where: short stacking energy: -79.242 Base-Backbone interact. energy: -2.013 local terms energy: -107.618298 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -289.769329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.769329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.828539 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -71.505 Base-Backbone interact. energy: -1.198 local terms energy: -107.327395 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 2.059 (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: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -473.224771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.224771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.546672 (E_RNA) where: Base-Base interactions energy: -329.515 where: short stacking energy: -128.247 Base-Backbone interact. energy: 1.011 local terms energy: -147.042851 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -450.208413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.208413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.119308 (E_RNA) where: Base-Base interactions energy: -316.469 where: short stacking energy: -113.662 Base-Backbone interact. energy: 0.444 local terms energy: -135.093651 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -468.357549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.357549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.518630 (E_RNA) where: Base-Base interactions energy: -325.815 where: short stacking energy: -131.610 Base-Backbone interact. energy: 2.960 local terms energy: -145.664504 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -30.344 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -401.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.945507 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.955 local terms energy: -134.840582 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -380.469608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.469608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.426014 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.699 local terms energy: -134.079165 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -22.446 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -361.119798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.119798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.414984 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.279 local terms energy: -114.490880 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -21.460 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -353.002916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.763552 (E_RNA) where: Base-Base interactions energy: -238.782 where: short stacking energy: -99.817 Base-Backbone interact. energy: 1.300 local terms energy: -120.281335 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -337.987757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.770750 (E_RNA) where: Base-Base interactions energy: -217.493 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.631 local terms energy: -123.646403 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -34.235 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -303.968156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.159302 (E_RNA) where: Base-Base interactions energy: -204.776 where: short stacking energy: -85.337 Base-Backbone interact. energy: -1.254 local terms energy: -101.129764 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 3.191 (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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -301.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182898 (E_RNA) where: Base-Base interactions energy: -204.285 where: short stacking energy: -76.402 Base-Backbone interact. energy: -2.075 local terms energy: -98.822481 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -466.447633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.447633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.970233 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -120.760 Base-Backbone interact. energy: 1.213 local terms energy: -126.134326 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -444.191492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.191492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.344004 (E_RNA) where: Base-Base interactions energy: -309.052 where: short stacking energy: -129.017 Base-Backbone interact. energy: 1.245 local terms energy: -136.537591 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.637 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -451.392799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.392799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.796927 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.970 local terms energy: -128.960247 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -24.406 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: 76 Temperature: 1.050000 Total energy: -421.422011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.422011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.108549 (E_RNA) where: Base-Base interactions energy: -289.325 where: short stacking energy: -121.957 Base-Backbone interact. energy: 2.261 local terms energy: -135.045413 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -343.055874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.055874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.890723 (E_RNA) where: Base-Base interactions energy: -243.389 where: short stacking energy: -109.230 Base-Backbone interact. energy: -0.910 local terms energy: -104.591234 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -362.011127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.516230 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -99.770 Base-Backbone interact. energy: -1.298 local terms energy: -125.313711 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 2.505 (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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -346.918822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.918822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.346243 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -104.299 Base-Backbone interact. energy: -0.727 local terms energy: -126.338409 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -323.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.299930 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -100.544 Base-Backbone interact. energy: -0.419 local terms energy: -126.289313 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -299.940662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.940662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.583404 (E_RNA) where: Base-Base interactions energy: -209.592 where: short stacking energy: -74.958 Base-Backbone interact. energy: 0.201 local terms energy: -94.192769 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -282.767000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.767000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.072387 (E_RNA) where: Base-Base interactions energy: -192.432 where: short stacking energy: -82.446 Base-Backbone interact. energy: -1.475 local terms energy: -97.165977 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 8.305 (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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -484.889303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.889303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.318342 (E_RNA) where: Base-Base interactions energy: -338.236 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.434 local terms energy: -148.648247 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -432.861914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.861914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.365603 (E_RNA) where: Base-Base interactions energy: -310.817 where: short stacking energy: -121.167 Base-Backbone interact. energy: 0.256 local terms energy: -122.803943 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -24.530 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -450.546589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.033604 (E_RNA) where: Base-Base interactions energy: -323.949 where: short stacking energy: -123.479 Base-Backbone interact. energy: 0.949 local terms energy: -128.033464 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -21.208 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -415.849767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.849767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.983941 (E_RNA) where: Base-Base interactions energy: -280.194 where: short stacking energy: -125.559 Base-Backbone interact. energy: 1.262 local terms energy: -137.052099 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -35.322 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -352.418760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.418760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.042960 (E_RNA) where: Base-Base interactions energy: -243.938 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.993 local terms energy: -114.112477 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 6.624 (S_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: 77 Temperature: 1.150000 Total energy: -347.706869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.706869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931406 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.392 local terms energy: -132.889849 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 8.225 (S_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: 77 Temperature: 1.200000 Total energy: -355.657110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.363879 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -96.139 Base-Backbone interact. energy: 2.550 local terms energy: -129.159356 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 7.707 (S_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: 77 Temperature: 1.250000 Total energy: -317.948750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.086091 (E_RNA) where: Base-Base interactions energy: -210.199 where: short stacking energy: -88.894 Base-Backbone interact. energy: 0.138 local terms energy: -115.025312 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -319.695178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.695178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.005315 (E_RNA) where: Base-Base interactions energy: -215.523 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.384 local terms energy: -113.097906 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 9.310 (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: 77 Temperature: 1.350000 Total energy: -292.753655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.753655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.974458 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.924 local terms energy: -90.097002 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -465.556914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.556914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.700627 (E_RNA) where: Base-Base interactions energy: -334.339 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.260 local terms energy: -134.102430 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 3.144 (S_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: 78 Temperature: 0.950000 Total energy: -432.097100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.097100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084956 (E_RNA) where: Base-Base interactions energy: -296.762 where: short stacking energy: -116.014 Base-Backbone interact. energy: 0.052 local terms energy: -138.375482 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -474.565857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.565857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.479688 (E_RNA) where: Base-Base interactions energy: -332.297 where: short stacking energy: -132.970 Base-Backbone interact. energy: -2.011 local terms energy: -141.171822 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -404.683416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.683416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.154306 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -115.612 Base-Backbone interact. energy: -1.463 local terms energy: -132.528059 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -24.181 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -360.696443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.891066 (E_RNA) where: Base-Base interactions energy: -237.327 where: short stacking energy: -105.566 Base-Backbone interact. energy: 1.994 local terms energy: -130.557847 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -356.993693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.993693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.793189 (E_RNA) where: Base-Base interactions energy: -247.131 where: short stacking energy: -89.615 Base-Backbone interact. energy: 0.394 local terms energy: -111.056555 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -360.261149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.261149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.761570 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -105.512 Base-Backbone interact. energy: -0.624 local terms energy: -133.121454 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 9.500 (S_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: 78 Temperature: 1.250000 Total energy: -311.986572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.985690 (E_RNA) where: Base-Base interactions energy: -216.478 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.365 local terms energy: -102.142995 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -292.365067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.365067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.442981 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -73.801 Base-Backbone interact. energy: -1.748 local terms energy: -107.360028 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -308.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.525391 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.723 local terms energy: -104.805679 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 7.078 (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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -472.490471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.490471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670947 (E_RNA) where: Base-Base interactions energy: -335.000 where: short stacking energy: -131.768 Base-Backbone interact. energy: -1.473 local terms energy: -140.198198 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -468.492478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.492478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.481026 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -131.852 Base-Backbone interact. energy: 1.616 local terms energy: -150.315133 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -434.340392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.340392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496701 (E_RNA) where: Base-Base interactions energy: -308.257 where: short stacking energy: -113.750 Base-Backbone interact. energy: 1.577 local terms energy: -128.816682 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -404.655698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.243923 (E_RNA) where: Base-Base interactions energy: -279.136 where: short stacking energy: -118.740 Base-Backbone interact. energy: -0.377 local terms energy: -125.730954 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -29.054 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -372.714250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.487785 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.369 local terms energy: -128.184357 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -360.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.608541 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -108.742 Base-Backbone interact. energy: -1.236 local terms energy: -135.049634 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -355.932692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.932692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.783411 (E_RNA) where: Base-Base interactions energy: -244.647 where: short stacking energy: -91.728 Base-Backbone interact. energy: 0.743 local terms energy: -112.879920 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -12.296 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -318.819661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.717993 (E_RNA) where: Base-Base interactions energy: -201.693 where: short stacking energy: -89.001 Base-Backbone interact. energy: -1.537 local terms energy: -117.487882 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -323.236336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.236336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.270174 (E_RNA) where: Base-Base interactions energy: -198.766 where: short stacking energy: -85.069 Base-Backbone interact. energy: -1.032 local terms energy: -126.471864 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -299.062224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.062224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.160714 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.944 local terms energy: -97.010561 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -485.627517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.627517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822287 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -141.808 Base-Backbone interact. energy: 4.308 local terms energy: -142.700943 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -31.752 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -488.713149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.744354 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -136.404 Base-Backbone interact. energy: 0.255 local terms energy: -134.696006 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 3.031 (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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -446.797471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.797471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.566777 (E_RNA) where: Base-Base interactions energy: -303.413 where: short stacking energy: -126.134 Base-Backbone interact. energy: 1.370 local terms energy: -146.523387 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -385.473820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.473820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.887152 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.364 local terms energy: -123.677346 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -18.854 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: 80 Temperature: 1.100000 Total energy: -355.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.845941 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -102.483 Base-Backbone interact. energy: -1.617 local terms energy: -123.357225 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -339.805424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.902683 (E_RNA) where: Base-Base interactions energy: -226.875 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.449 local terms energy: -119.579467 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 7.097 (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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -317.440445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.233863 (E_RNA) where: Base-Base interactions energy: -199.645 where: short stacking energy: -86.215 Base-Backbone interact. energy: 1.907 local terms energy: -122.496013 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 2.793 (S_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: 80 Temperature: 1.250000 Total energy: -332.968893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.968893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.460594 (E_RNA) where: Base-Base interactions energy: -228.455 where: short stacking energy: -95.178 Base-Backbone interact. energy: -0.484 local terms energy: -104.521846 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -314.586169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.586169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.886699 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -90.635 Base-Backbone interact. energy: 2.221 local terms energy: -98.160762 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -304.837396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.837396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.734103 (E_RNA) where: Base-Base interactions energy: -195.757 where: short stacking energy: -69.375 Base-Backbone interact. energy: -1.374 local terms energy: -109.602826 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -494.102720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.102720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.005589 (E_RNA) where: Base-Base interactions energy: -358.616 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.659 local terms energy: -135.730182 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -459.129145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.129145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.413284 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.316 local terms energy: -134.529666 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -446.200487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.200487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381110 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -121.668 Base-Backbone interact. energy: -1.665 local terms energy: -140.683756 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -32.362 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -407.398479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.398479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.482231 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -125.863 Base-Backbone interact. energy: 0.325 local terms energy: -126.149537 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -393.604422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.604422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.382544 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.507 local terms energy: -125.665334 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -346.962441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.962441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.335148 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -107.263 Base-Backbone interact. energy: 5.139 local terms energy: -124.314638 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -341.815948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.815948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.596354 (E_RNA) where: Base-Base interactions energy: -227.273 where: short stacking energy: -99.012 Base-Backbone interact. energy: -0.412 local terms energy: -116.910719 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -316.801011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.801011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.293842 (E_RNA) where: Base-Base interactions energy: -198.511 where: short stacking energy: -81.808 Base-Backbone interact. energy: 0.072 local terms energy: -122.854569 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -290.767852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.767852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.100323 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -74.680 Base-Backbone interact. energy: -2.525 local terms energy: -95.231949 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -292.554553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.554553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.224346 (E_RNA) where: Base-Base interactions energy: -185.235 where: short stacking energy: -74.708 Base-Backbone interact. energy: -2.408 local terms energy: -107.580571 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -485.960238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.960238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.963606 (E_RNA) where: Base-Base interactions energy: -345.708 where: short stacking energy: -139.288 Base-Backbone interact. energy: 2.176 local terms energy: -142.432221 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -35.300 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -473.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.974932 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.615 local terms energy: -139.869480 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -440.285962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.285962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.093716 (E_RNA) where: Base-Base interactions energy: -298.341 where: short stacking energy: -119.948 Base-Backbone interact. energy: 0.513 local terms energy: -143.265417 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -35.070 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -398.095885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.095885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.662927 (E_RNA) where: Base-Base interactions energy: -271.972 where: short stacking energy: -111.991 Base-Backbone interact. energy: -1.388 local terms energy: -125.302823 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -26.204 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: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -382.355474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.596622 (E_RNA) where: Base-Base interactions energy: -258.240 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.097 local terms energy: -130.259324 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 6.241 (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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -347.343170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.439922 (E_RNA) where: Base-Base interactions energy: -238.924 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.414 local terms energy: -113.101621 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -322.996634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.996634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.584896 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.620 local terms energy: -122.118544 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -323.553349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.571854 (E_RNA) where: Base-Base interactions energy: -220.320 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.354 local terms energy: -106.897982 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 4.019 (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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -315.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.886657 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -87.484 Base-Backbone interact. energy: -1.366 local terms energy: -107.603459 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -23.759 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: 82 Temperature: 1.350000 Total energy: -276.291667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.291667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.197527 (E_RNA) where: Base-Base interactions energy: -189.968 where: short stacking energy: -82.155 Base-Backbone interact. energy: -1.276 local terms energy: -95.953421 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 10.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -486.412643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.412643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.832129 (E_RNA) where: Base-Base interactions energy: -342.727 where: short stacking energy: -135.992 Base-Backbone interact. energy: 1.665 local terms energy: -145.769858 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -33.088 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -459.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436589 (E_RNA) where: Base-Base interactions energy: -335.324 where: short stacking energy: -134.022 Base-Backbone interact. energy: -1.423 local terms energy: -126.689421 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -25.629 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -428.585296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.585296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.093020 (E_RNA) where: Base-Base interactions energy: -298.476 where: short stacking energy: -110.170 Base-Backbone interact. energy: 1.584 local terms energy: -132.201136 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -21.839 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: 83 Temperature: 1.050000 Total energy: -395.980481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.980481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.459841 (E_RNA) where: Base-Base interactions energy: -266.966 where: short stacking energy: -98.359 Base-Backbone interact. energy: -1.859 local terms energy: -129.634716 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 2.479 (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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -365.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.562917 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -99.290 Base-Backbone interact. energy: -0.553 local terms energy: -117.540319 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -24.076 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -350.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597741 (E_RNA) where: Base-Base interactions energy: -236.935 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.554 local terms energy: -117.108876 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -344.610020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.610020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.313190 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -106.298 Base-Backbone interact. energy: 4.071 local terms energy: -123.921703 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 3.703 (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: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -332.074137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.074137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641299 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -99.781 Base-Backbone interact. energy: -0.544 local terms energy: -109.914598 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -311.722316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.722316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.239523 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -87.596 Base-Backbone interact. energy: 0.746 local terms energy: -121.854079 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -307.103535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.103535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.154724 (E_RNA) where: Base-Base interactions energy: -210.095 where: short stacking energy: -73.646 Base-Backbone interact. energy: -2.355 local terms energy: -96.703878 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -473.447403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446048 (E_RNA) where: Base-Base interactions energy: -340.502 where: short stacking energy: -134.747 Base-Backbone interact. energy: -0.722 local terms energy: -135.222630 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -467.923344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.923344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.052826 (E_RNA) where: Base-Base interactions energy: -331.466 where: short stacking energy: -134.305 Base-Backbone interact. energy: -1.000 local terms energy: -135.586410 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -33.525 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -418.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.370180 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -114.502 Base-Backbone interact. energy: 1.371 local terms energy: -122.001064 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -391.932925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.932925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332106 (E_RNA) where: Base-Base interactions energy: -263.147 where: short stacking energy: -118.390 Base-Backbone interact. energy: 0.909 local terms energy: -130.093940 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -29.932 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -374.199417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.363442 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -103.721 Base-Backbone interact. energy: 3.196 local terms energy: -132.086250 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -30.340 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: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -352.843894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.843894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.286237 (E_RNA) where: Base-Base interactions energy: -235.729 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.747 local terms energy: -121.810964 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 5.442 (S_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: 84 Temperature: 1.200000 Total energy: -362.982311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.986321 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -112.784 Base-Backbone interact. energy: -1.555 local terms energy: -125.064108 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -319.995837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.995837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.513080 (E_RNA) where: Base-Base interactions energy: -211.825 where: short stacking energy: -82.382 Base-Backbone interact. energy: -1.060 local terms energy: -114.627775 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -319.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.505332 (E_RNA) where: Base-Base interactions energy: -208.482 where: short stacking energy: -79.897 Base-Backbone interact. energy: -2.717 local terms energy: -112.306188 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -307.405765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.405765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.794826 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.189 local terms energy: -102.599425 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -20.664 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: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -475.939853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.939853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.657899 (E_RNA) where: Base-Base interactions energy: -339.408 where: short stacking energy: -122.871 Base-Backbone interact. energy: 0.661 local terms energy: -140.911522 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -472.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.876234 (E_RNA) where: Base-Base interactions energy: -339.152 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.981 local terms energy: -132.743655 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -27.017 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: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -409.075694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.075694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.324718 (E_RNA) where: Base-Base interactions energy: -284.885 where: short stacking energy: -109.056 Base-Backbone interact. energy: -0.150 local terms energy: -124.290379 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -26.051 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -396.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.704049 (E_RNA) where: Base-Base interactions energy: -280.704 where: short stacking energy: -109.810 Base-Backbone interact. energy: 1.713 local terms energy: -117.713238 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -363.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.503259 (E_RNA) where: Base-Base interactions energy: -247.697 where: short stacking energy: -84.821 Base-Backbone interact. energy: 0.173 local terms energy: -115.979313 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -19.038 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -343.446815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.580574 (E_RNA) where: Base-Base interactions energy: -227.065 where: short stacking energy: -102.561 Base-Backbone interact. energy: 0.017 local terms energy: -120.532138 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 4.134 (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: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -342.484016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.484016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.236062 (E_RNA) where: Base-Base interactions energy: -211.230 where: short stacking energy: -89.158 Base-Backbone interact. energy: -0.878 local terms energy: -134.127202 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 3.752 (S_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: 85 Temperature: 1.250000 Total energy: -329.182433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.182433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.733004 (E_RNA) where: Base-Base interactions energy: -214.826 where: short stacking energy: -93.374 Base-Backbone interact. energy: -0.907 local terms energy: -115.000087 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -330.835232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.835232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.569942 (E_RNA) where: Base-Base interactions energy: -222.365 where: short stacking energy: -103.199 Base-Backbone interact. energy: -1.564 local terms energy: -111.641456 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -310.702544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.702544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.524469 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -87.962 Base-Backbone interact. energy: -0.078 local terms energy: -111.145003 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -498.129905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.129905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035512 (E_RNA) where: Base-Base interactions energy: -347.892 where: short stacking energy: -145.180 Base-Backbone interact. energy: 0.882 local terms energy: -152.025895 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -467.678043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.228976 (E_RNA) where: Base-Base interactions energy: -327.932 where: short stacking energy: -122.157 Base-Backbone interact. energy: 1.742 local terms energy: -145.038754 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -431.003760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.003760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.171299 (E_RNA) where: Base-Base interactions energy: -284.550 where: short stacking energy: -109.207 Base-Backbone interact. energy: -2.905 local terms energy: -143.716007 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.089 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -411.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.801842 (E_RNA) where: Base-Base interactions energy: -282.949 where: short stacking energy: -118.172 Base-Backbone interact. energy: 2.268 local terms energy: -131.121365 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -28.881 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: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -371.191014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.191014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.299301 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -109.935 Base-Backbone interact. energy: 0.888 local terms energy: -124.652727 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -356.652852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.652852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.150352 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.300 local terms energy: -116.623834 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -30.769 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -347.478834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.478834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.227857 (E_RNA) where: Base-Base interactions energy: -219.147 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.718 local terms energy: -130.362263 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -21.882 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -298.611860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.611860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.040030 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -83.939 Base-Backbone interact. energy: -1.319 local terms energy: -101.705112 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -319.251733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.251733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.626542 (E_RNA) where: Base-Base interactions energy: -203.540 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.627 local terms energy: -117.458872 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -309.070110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.070110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.351174 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.948 local terms energy: -106.547929 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 4.281 (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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -507.671044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.671044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.037835 (E_RNA) where: Base-Base interactions energy: -363.738 where: short stacking energy: -144.205 Base-Backbone interact. energy: 2.063 local terms energy: -146.362693 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -482.184555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.581284 (E_RNA) where: Base-Base interactions energy: -347.003 where: short stacking energy: -127.867 Base-Backbone interact. energy: 2.659 local terms energy: -141.237071 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -432.090702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.090702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.892311 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -115.292 Base-Backbone interact. energy: 0.203 local terms energy: -137.558378 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -418.415900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.415900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.779074 (E_RNA) where: Base-Base interactions energy: -276.522 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.068 local terms energy: -142.189136 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -352.680213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.680213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.928798 (E_RNA) where: Base-Base interactions energy: -229.363 where: short stacking energy: -100.293 Base-Backbone interact. energy: -2.153 local terms energy: -126.413105 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -351.716750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.904810 (E_RNA) where: Base-Base interactions energy: -232.036 where: short stacking energy: -101.860 Base-Backbone interact. energy: -0.185 local terms energy: -119.684062 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.974 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -346.357796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.357796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.424164 (E_RNA) where: Base-Base interactions energy: -212.253 where: short stacking energy: -99.892 Base-Backbone interact. energy: -0.360 local terms energy: -139.811446 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 6.066 (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: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -340.981827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.460133 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.629 local terms energy: -111.130271 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -325.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.255661 (E_RNA) where: Base-Base interactions energy: -202.914 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.986 local terms energy: -123.355269 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -311.939744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.939744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659936 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.168 local terms energy: -116.185722 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -487.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.586196 (E_RNA) where: Base-Base interactions energy: -346.824 where: short stacking energy: -139.695 Base-Backbone interact. energy: -1.013 local terms energy: -139.749784 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -469.325481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.325481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.709212 (E_RNA) where: Base-Base interactions energy: -335.126 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.820 local terms energy: -135.762953 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 2.384 (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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -418.988988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.988988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.693513 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -132.586 Base-Backbone interact. energy: 1.122 local terms energy: -145.251343 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -430.870675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.870675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.491145 (E_RNA) where: Base-Base interactions energy: -296.947 where: short stacking energy: -112.004 Base-Backbone interact. energy: 0.898 local terms energy: -135.441837 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -28.216 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -370.701355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.397547 (E_RNA) where: Base-Base interactions energy: -243.528 where: short stacking energy: -116.294 Base-Backbone interact. energy: 1.055 local terms energy: -134.924232 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -366.912639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.912639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730458 (E_RNA) where: Base-Base interactions energy: -248.247 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.126 local terms energy: -125.357780 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -340.817844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.817844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.001103 (E_RNA) where: Base-Base interactions energy: -234.827 where: short stacking energy: -94.971 Base-Backbone interact. energy: 1.234 local terms energy: -107.408124 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -20.245 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: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -329.693548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062320 (E_RNA) where: Base-Base interactions energy: -217.301 where: short stacking energy: -101.594 Base-Backbone interact. energy: -1.229 local terms energy: -115.532282 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -325.266799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078826 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -98.263 Base-Backbone interact. energy: -0.509 local terms energy: -106.230886 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -320.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.020550 (E_RNA) where: Base-Base interactions energy: -220.575 where: short stacking energy: -87.159 Base-Backbone interact. energy: 0.368 local terms energy: -106.814152 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -489.300234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.552560 (E_RNA) where: Base-Base interactions energy: -348.197 where: short stacking energy: -135.597 Base-Backbone interact. energy: -0.443 local terms energy: -140.913311 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -34.207 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -490.323484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.323484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.582685 (E_RNA) where: Base-Base interactions energy: -346.872 where: short stacking energy: -137.854 Base-Backbone interact. energy: 1.536 local terms energy: -147.246555 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -32.891 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -406.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660361 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -112.742 Base-Backbone interact. energy: 0.746 local terms energy: -145.337475 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -28.124 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -414.990917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.990917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.452397 (E_RNA) where: Base-Base interactions energy: -277.338 where: short stacking energy: -121.226 Base-Backbone interact. energy: 0.808 local terms energy: -138.922642 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -27.532 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -365.283291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.176735 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -106.970 Base-Backbone interact. energy: -1.155 local terms energy: -135.095357 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -359.596219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.596219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.754454 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -113.226 Base-Backbone interact. energy: -1.247 local terms energy: -116.358454 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 7.158 (S_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: -355.556370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.884477 (E_RNA) where: Base-Base interactions energy: -251.669 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.074 local terms energy: -104.141325 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -28.534 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: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -337.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194625 (E_RNA) where: Base-Base interactions energy: -238.227 where: short stacking energy: -92.744 Base-Backbone interact. energy: -0.916 local terms energy: -104.051266 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -2.141 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -307.896221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.662739 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -86.257 Base-Backbone interact. energy: 0.057 local terms energy: -104.314013 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -294.775972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.775972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.289254 (E_RNA) where: Base-Base interactions energy: -187.822 where: short stacking energy: -79.985 Base-Backbone interact. energy: -0.503 local terms energy: -113.964254 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -486.868360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843136 (E_RNA) where: Base-Base interactions energy: -338.791 where: short stacking energy: -131.445 Base-Backbone interact. energy: 0.536 local terms energy: -151.588162 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -475.300179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.300179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.956055 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.649 local terms energy: -143.066071 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -413.122357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.281500 (E_RNA) where: Base-Base interactions energy: -285.597 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.783 local terms energy: -127.900977 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -404.267745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.267745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.348248 (E_RNA) where: Base-Base interactions energy: -289.785 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.297 local terms energy: -114.266344 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -22.636 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -363.474961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.474961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.035906 (E_RNA) where: Base-Base interactions energy: -239.579 where: short stacking energy: -108.672 Base-Backbone interact. energy: -0.007 local terms energy: -127.449510 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -364.536797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.548647 (E_RNA) where: Base-Base interactions energy: -250.226 where: short stacking energy: -113.799 Base-Backbone interact. energy: 1.070 local terms energy: -123.391840 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 8.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -359.726089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.873567 (E_RNA) where: Base-Base interactions energy: -248.345 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.772 local terms energy: -115.756285 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 5.147 (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: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -341.216153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.216153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.628010 (E_RNA) where: Base-Base interactions energy: -225.222 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.079 local terms energy: -116.326417 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -293.371038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.371038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.301247 (E_RNA) where: Base-Base interactions energy: -189.165 where: short stacking energy: -81.161 Base-Backbone interact. energy: 2.618 local terms energy: -108.754569 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -289.439427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.439427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.984247 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -80.123 Base-Backbone interact. energy: 2.168 local terms energy: -103.971566 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -499.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.599571 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -140.218 Base-Backbone interact. energy: -0.627 local terms energy: -143.633200 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -474.001166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.001166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.347950 (E_RNA) where: Base-Base interactions energy: -346.103 where: short stacking energy: -146.034 Base-Backbone interact. energy: 1.020 local terms energy: -129.264414 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -30.773 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -427.461640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.461640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.632778 (E_RNA) where: Base-Base interactions energy: -286.184 where: short stacking energy: -111.376 Base-Backbone interact. energy: -0.570 local terms energy: -140.878000 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -25.567 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -385.717901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.717901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399760 (E_RNA) where: Base-Base interactions energy: -268.571 where: short stacking energy: -115.676 Base-Backbone interact. energy: 0.805 local terms energy: -118.633928 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -20.139 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: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -345.384346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.384346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.542697 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -99.562 Base-Backbone interact. energy: -1.372 local terms energy: -118.726547 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 3.158 (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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -369.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743715 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.722 local terms energy: -134.719555 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -321.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102230 (E_RNA) where: Base-Base interactions energy: -208.699 where: short stacking energy: -93.534 Base-Backbone interact. energy: 1.600 local terms energy: -116.004095 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -342.778806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.778806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.538840 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.202 local terms energy: -122.812449 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -312.440157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.865898 (E_RNA) where: Base-Base interactions energy: -198.034 where: short stacking energy: -85.808 Base-Backbone interact. energy: 0.016 local terms energy: -116.847062 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -17.754 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -293.381978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.381978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.584433 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.432 local terms energy: -102.214876 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -487.808409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.808409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.150078 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.492 local terms energy: -139.330453 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -29.082 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: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -452.387693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.398835 (E_RNA) where: Base-Base interactions energy: -324.107 where: short stacking energy: -122.373 Base-Backbone interact. energy: 1.426 local terms energy: -132.717391 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -435.125178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.125178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.645377 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.320 local terms energy: -138.217950 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -27.278 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: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -410.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.243974 (E_RNA) where: Base-Base interactions energy: -282.793 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.566 local terms energy: -127.885019 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -30.388 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -369.724847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.724847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.394390 (E_RNA) where: Base-Base interactions energy: -240.736 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.630 local terms energy: -137.028295 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -28.503 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -351.364920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.364920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.045053 (E_RNA) where: Base-Base interactions energy: -244.673 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.830 local terms energy: -116.542235 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -359.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.010934 (E_RNA) where: Base-Base interactions energy: -238.594 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.648 local terms energy: -120.769257 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -326.162899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.162899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.277366 (E_RNA) where: Base-Base interactions energy: -213.350 where: short stacking energy: -89.822 Base-Backbone interact. energy: 0.751 local terms energy: -119.678291 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -327.405711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.433689 (E_RNA) where: Base-Base interactions energy: -221.584 where: short stacking energy: -91.801 Base-Backbone interact. energy: 5.396 local terms energy: -113.245900 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -313.564530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.564530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.634815 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -79.892 Base-Backbone interact. energy: 0.757 local terms energy: -117.935615 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -491.245655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496604 (E_RNA) where: Base-Base interactions energy: -342.030 where: short stacking energy: -132.048 Base-Backbone interact. energy: -1.342 local terms energy: -148.125062 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -465.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.541053 (E_RNA) where: Base-Base interactions energy: -322.519 where: short stacking energy: -119.431 Base-Backbone interact. energy: 1.826 local terms energy: -146.848828 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -414.460010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.460010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.556675 (E_RNA) where: Base-Base interactions energy: -279.900 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.212 local terms energy: -134.444131 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -29.572 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -396.857476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.857476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.776857 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.397 local terms energy: -139.100230 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -410.039789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.039789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.714237 (E_RNA) where: Base-Base interactions energy: -270.427 where: short stacking energy: -116.510 Base-Backbone interact. energy: 0.436 local terms energy: -140.723974 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -29.452 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -371.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.420604 (E_RNA) where: Base-Base interactions energy: -242.034 where: short stacking energy: -115.030 Base-Backbone interact. energy: 2.061 local terms energy: -133.447760 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -355.411301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.411301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.743810 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.146 local terms energy: -132.550871 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -333.665537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.665537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.117548 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -92.678 Base-Backbone interact. energy: -1.228 local terms energy: -121.834523 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -295.819890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.819890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.239671 (E_RNA) where: Base-Base interactions energy: -200.679 where: short stacking energy: -83.130 Base-Backbone interact. energy: -0.650 local terms energy: -95.910758 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -302.603337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.656223 (E_RNA) where: Base-Base interactions energy: -212.730 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.511 local terms energy: -93.415492 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 4.053 (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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -494.854590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.854590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.652048 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.779 local terms energy: -144.334434 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -454.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.300097 (E_RNA) where: Base-Base interactions energy: -325.354 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.091 local terms energy: -133.854858 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 4.370 (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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -418.492901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.926838 (E_RNA) where: Base-Base interactions energy: -279.666 where: short stacking energy: -107.586 Base-Backbone interact. energy: 0.537 local terms energy: -139.798109 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -33.343 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -391.269542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.572394 (E_RNA) where: Base-Base interactions energy: -280.821 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.468 local terms energy: -115.283379 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 5.303 (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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -405.817768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.817768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.275372 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.767 local terms energy: -132.372065 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -376.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.115907 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.478 local terms energy: -131.505216 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -357.538797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.538797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.424234 (E_RNA) where: Base-Base interactions energy: -242.026 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.749 local terms energy: -120.649176 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -35.009 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -328.338675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.338675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.348863 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -88.844 Base-Backbone interact. energy: -1.509 local terms energy: -108.909947 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -327.006801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.006801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.239484 (E_RNA) where: Base-Base interactions energy: -227.038 where: short stacking energy: -91.870 Base-Backbone interact. energy: 1.311 local terms energy: -101.511873 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -17.824 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -299.942027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.942027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.091505 (E_RNA) where: Base-Base interactions energy: -202.740 where: short stacking energy: -82.474 Base-Backbone interact. energy: -1.866 local terms energy: -99.485171 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -495.651513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.780004 (E_RNA) where: Base-Base interactions energy: -356.602 where: short stacking energy: -134.298 Base-Backbone interact. energy: -0.422 local terms energy: -140.755817 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 2.128 (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: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -461.009645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.009645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.638307 (E_RNA) where: Base-Base interactions energy: -331.135 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.631 local terms energy: -133.134333 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -435.664343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.664343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.033386 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -132.225 Base-Backbone interact. energy: 0.032 local terms energy: -125.489790 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -392.428776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.428776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156209 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -110.118 Base-Backbone interact. energy: 1.155 local terms energy: -132.800095 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -387.617457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.617457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.619490 (E_RNA) where: Base-Base interactions energy: -274.881 where: short stacking energy: -106.736 Base-Backbone interact. energy: -2.435 local terms energy: -117.303455 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 7.002 (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: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -359.922005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.845633 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -108.744 Base-Backbone interact. energy: -1.097 local terms energy: -119.607521 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -327.356730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.198151 (E_RNA) where: Base-Base interactions energy: -210.195 where: short stacking energy: -93.325 Base-Backbone interact. energy: -1.029 local terms energy: -117.973781 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -320.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.593315 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -90.883 Base-Backbone interact. energy: -1.683 local terms energy: -102.842450 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -324.643463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.643463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.396202 (E_RNA) where: Base-Base interactions energy: -218.788 where: short stacking energy: -80.524 Base-Backbone interact. energy: -1.215 local terms energy: -107.392860 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -303.599360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.599360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.176066 (E_RNA) where: Base-Base interactions energy: -198.568 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.203 local terms energy: -117.405220 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 12.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -494.465613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.465613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660461 (E_RNA) where: Base-Base interactions energy: -355.394 where: short stacking energy: -144.877 Base-Backbone interact. energy: 1.569 local terms energy: -142.834898 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.195 (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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -469.248587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972284 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -137.316 Base-Backbone interact. energy: 0.990 local terms energy: -143.057400 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -432.545001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.948517 (E_RNA) where: Base-Base interactions energy: -293.339 where: short stacking energy: -115.535 Base-Backbone interact. energy: 0.458 local terms energy: -140.067800 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -31.245 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: 96 Temperature: 1.050000 Total energy: -414.331647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.331647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.882422 (E_RNA) where: Base-Base interactions energy: -277.140 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.737 local terms energy: -137.005737 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -378.927026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.927026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.775795 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -113.393 Base-Backbone interact. energy: 0.768 local terms energy: -128.274441 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -365.632281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.379838 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -104.990 Base-Backbone interact. energy: 0.800 local terms energy: -119.121283 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -358.560014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.140555 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.165 local terms energy: -117.914969 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 7.581 (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: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -351.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.204642 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.541 local terms energy: -112.291146 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -308.893701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.893701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.361492 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -81.873 Base-Backbone interact. energy: -0.415 local terms energy: -109.312283 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -310.126405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.126405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.447870 (E_RNA) where: Base-Base interactions energy: -197.074 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.593 local terms energy: -116.781193 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -491.383834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.383834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.295539 (E_RNA) where: Base-Base interactions energy: -354.368 where: short stacking energy: -131.600 Base-Backbone interact. energy: -1.530 local terms energy: -138.397446 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -471.314166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.314166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827107 (E_RNA) where: Base-Base interactions energy: -345.370 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.283 local terms energy: -128.173815 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -420.529034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.529034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.799283 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -111.777 Base-Backbone interact. energy: 0.128 local terms energy: -130.166391 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -25.746 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -388.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.192993 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -126.429 Base-Backbone interact. energy: -2.657 local terms energy: -116.583127 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -385.797339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.797339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358441 (E_RNA) where: Base-Base interactions energy: -248.371 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.327 local terms energy: -137.660038 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.185 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -357.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.862002 (E_RNA) where: Base-Base interactions energy: -235.186 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.694 local terms energy: -126.982480 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 5.364 (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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -334.190143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.190143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.372012 (E_RNA) where: Base-Base interactions energy: -219.821 where: short stacking energy: -80.092 Base-Backbone interact. energy: -0.354 local terms energy: -115.197452 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -321.513091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.513091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.409133 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -87.581 Base-Backbone interact. energy: -1.161 local terms energy: -115.451363 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -307.549502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.549502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.192023 (E_RNA) where: Base-Base interactions energy: -206.230 where: short stacking energy: -89.374 Base-Backbone interact. energy: -1.211 local terms energy: -107.751352 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 7.643 (S_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: 97 Temperature: 1.350000 Total energy: -294.035026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.035026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.459725 (E_RNA) where: Base-Base interactions energy: -194.374 where: short stacking energy: -70.111 Base-Backbone interact. energy: -0.667 local terms energy: -101.418736 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -503.700279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.700279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.152661 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -141.567 Base-Backbone interact. energy: 0.376 local terms energy: -145.755100 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -461.481278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.208019 (E_RNA) where: Base-Base interactions energy: -327.908 where: short stacking energy: -140.653 Base-Backbone interact. energy: 0.950 local terms energy: -137.249581 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -417.914973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.914973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.809415 (E_RNA) where: Base-Base interactions energy: -279.011 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.350 local terms energy: -145.448443 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -412.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.911218 (E_RNA) where: Base-Base interactions energy: -281.820 where: short stacking energy: -103.311 Base-Backbone interact. energy: 3.285 local terms energy: -135.376384 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -376.527578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.527578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406069 (E_RNA) where: Base-Base interactions energy: -255.126 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.754 local terms energy: -127.526111 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -358.140541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.140541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149007 (E_RNA) where: Base-Base interactions energy: -240.262 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.730 local terms energy: -118.156929 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -347.023748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.023748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.780323 (E_RNA) where: Base-Base interactions energy: -236.954 where: short stacking energy: -104.058 Base-Backbone interact. energy: -0.286 local terms energy: -117.539819 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -327.457945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.457945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.482780 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -87.789 Base-Backbone interact. energy: 1.128 local terms energy: -122.596711 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -323.643975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.643975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.926502 (E_RNA) where: Base-Base interactions energy: -222.690 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.718 local terms energy: -106.517898 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -309.047000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.047000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.476049 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -72.951 Base-Backbone interact. energy: 0.121 local terms energy: -107.435967 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 6.429 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -503.109007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.109007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.318859 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.640 local terms energy: -142.684219 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 2.210 (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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -468.754705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.582975 (E_RNA) where: Base-Base interactions energy: -329.625 where: short stacking energy: -132.125 Base-Backbone interact. energy: 1.677 local terms energy: -143.634926 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -401.740861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.740861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.925459 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.461 local terms energy: -132.115133 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 6.185 (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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -370.817255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.240054 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.767 local terms energy: -132.775659 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 7.423 (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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -402.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.069304 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.452 local terms energy: -127.201214 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -21.669 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: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -344.127221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.127221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049799 (E_RNA) where: Base-Base interactions energy: -223.780 where: short stacking energy: -87.562 Base-Backbone interact. energy: 0.791 local terms energy: -122.060533 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -333.290073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.290073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.412873 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -93.920 Base-Backbone interact. energy: -1.755 local terms energy: -114.478431 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -321.914361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.914361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402050 (E_RNA) where: Base-Base interactions energy: -221.175 where: short stacking energy: -100.990 Base-Backbone interact. energy: 2.572 local terms energy: -106.799014 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -313.486874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.486874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.521077 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -90.535 Base-Backbone interact. energy: -0.729 local terms energy: -103.050044 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -292.973677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.973677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794972 (E_RNA) where: Base-Base interactions energy: -196.712 where: short stacking energy: -83.561 Base-Backbone interact. energy: 2.799 local terms energy: -100.881821 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -511.133601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.363599 (E_RNA) where: Base-Base interactions energy: -366.418 where: short stacking energy: -133.256 Base-Backbone interact. energy: -0.721 local terms energy: -146.224753 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -464.864584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.864584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.300509 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.851 local terms energy: -139.693985 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -420.420477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.420477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.404938 (E_RNA) where: Base-Base interactions energy: -282.701 where: short stacking energy: -106.151 Base-Backbone interact. energy: -0.646 local terms energy: -142.058188 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -358.716261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.716261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.263937 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -108.060 Base-Backbone interact. energy: -1.227 local terms energy: -130.984933 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 11.548 (S_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: 100 Temperature: 1.100000 Total energy: -411.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.811253 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -115.792 Base-Backbone interact. energy: -0.975 local terms energy: -125.886526 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -398.757724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.357110 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -111.053 Base-Backbone interact. energy: 1.514 local terms energy: -134.523946 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -26.308 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: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -332.267870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.663960 (E_RNA) where: Base-Base interactions energy: -218.837 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.865 local terms energy: -115.962050 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -318.048228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.379452 (E_RNA) where: Base-Base interactions energy: -220.235 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.289 local terms energy: -101.855773 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -293.143195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.143195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672360 (E_RNA) where: Base-Base interactions energy: -188.214 where: short stacking energy: -78.886 Base-Backbone interact. energy: -1.433 local terms energy: -110.025250 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -289.948145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.948145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.792254 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -75.789 Base-Backbone interact. energy: -0.023 local terms energy: -93.170511 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -8.534 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: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -519.357619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.357619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.220757 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -146.786 Base-Backbone interact. energy: 1.490 local terms energy: -149.597631 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -469.734081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754579 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -138.111 Base-Backbone interact. energy: 1.709 local terms energy: -137.125769 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -425.346481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.346481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.984962 (E_RNA) where: Base-Base interactions energy: -295.032 where: short stacking energy: -134.024 Base-Backbone interact. energy: -1.198 local terms energy: -135.755503 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -382.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.959559 (E_RNA) where: Base-Base interactions energy: -259.791 where: short stacking energy: -108.836 Base-Backbone interact. energy: 0.985 local terms energy: -124.153128 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -372.919147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.599621 (E_RNA) where: Base-Base interactions energy: -260.158 where: short stacking energy: -117.063 Base-Backbone interact. energy: 2.129 local terms energy: -121.570039 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 6.680 (S_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: 101 Temperature: 1.150000 Total energy: -381.540497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.805457 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -107.933 Base-Backbone interact. energy: 0.028 local terms energy: -109.278678 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -341.027422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.027422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.916205 (E_RNA) where: Base-Base interactions energy: -220.729 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.123 local terms energy: -125.064516 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -319.487523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.487523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.379217 (E_RNA) where: Base-Base interactions energy: -200.592 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.574 local terms energy: -122.213343 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -315.975101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.975101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.731253 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -85.662 Base-Backbone interact. energy: -1.638 local terms energy: -119.288169 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -304.729217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.729217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.987542 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -74.262 Base-Backbone interact. energy: -1.259 local terms energy: -106.013474 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -11.257 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -493.578663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.578663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.416597 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -138.363 Base-Backbone interact. energy: -1.437 local terms energy: -153.041957 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -466.475980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.533552 (E_RNA) where: Base-Base interactions energy: -330.274 where: short stacking energy: -132.342 Base-Backbone interact. energy: 0.391 local terms energy: -138.650245 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 2.058 (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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -409.684757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.684757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.797532 (E_RNA) where: Base-Base interactions energy: -278.481 where: short stacking energy: -108.702 Base-Backbone interact. energy: 0.161 local terms energy: -137.476891 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -382.432852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.432852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893864 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.503 local terms energy: -125.297800 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -399.435321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.435321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.899056 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -117.983 Base-Backbone interact. energy: -0.543 local terms energy: -122.989394 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -345.301392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692412 (E_RNA) where: Base-Base interactions energy: -222.672 where: short stacking energy: -99.950 Base-Backbone interact. energy: 4.324 local terms energy: -133.344374 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 6.391 (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: 102 Temperature: 1.200000 Total energy: -331.677732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.677732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846417 (E_RNA) where: Base-Base interactions energy: -214.717 where: short stacking energy: -92.694 Base-Backbone interact. energy: -1.224 local terms energy: -116.904972 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 1.169 (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: 102 Temperature: 1.250000 Total energy: -322.605958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.997380 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -104.857 Base-Backbone interact. energy: -1.394 local terms energy: -104.816792 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 2.391 (S_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: 102 Temperature: 1.300000 Total energy: -293.309844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.309844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.012518 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -71.394 Base-Backbone interact. energy: -0.411 local terms energy: -103.350069 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -299.652633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406469 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.366 local terms energy: -99.221354 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -497.618938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.618938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.401505 (E_RNA) where: Base-Base interactions energy: -355.221 where: short stacking energy: -137.401 Base-Backbone interact. energy: -0.332 local terms energy: -143.848702 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -459.490250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.490250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.343937 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -124.459 Base-Backbone interact. energy: 1.661 local terms energy: -133.582371 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -395.228730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.228730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643606 (E_RNA) where: Base-Base interactions energy: -269.544 where: short stacking energy: -122.596 Base-Backbone interact. energy: 1.124 local terms energy: -133.224188 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 6.415 (S_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: 103 Temperature: 1.050000 Total energy: -409.232203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.232203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.079240 (E_RNA) where: Base-Base interactions energy: -282.457 where: short stacking energy: -122.920 Base-Backbone interact. energy: 2.240 local terms energy: -129.862331 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -372.587183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.587183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835365 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.689 local terms energy: -112.564311 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -367.664497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.664497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.101312 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -119.724 Base-Backbone interact. energy: -0.298 local terms energy: -119.607024 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -330.789426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.789426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.520450 (E_RNA) where: Base-Base interactions energy: -226.606 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.952 local terms energy: -104.961958 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -307.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581136 (E_RNA) where: Base-Base interactions energy: -197.108 where: short stacking energy: -80.771 Base-Backbone interact. energy: 3.664 local terms energy: -115.136795 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -303.639808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.639808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.625918 (E_RNA) where: Base-Base interactions energy: -207.097 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.112 local terms energy: -100.417486 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 3.986 (S_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: 103 Temperature: 1.350000 Total energy: -301.981702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.981702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.972056 (E_RNA) where: Base-Base interactions energy: -199.266 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.633 local terms energy: -108.072717 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -505.689336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.689336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.892599 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -141.517 Base-Backbone interact. energy: -0.361 local terms energy: -144.851809 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -452.554730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.554730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.723793 (E_RNA) where: Base-Base interactions energy: -323.401 where: short stacking energy: -121.362 Base-Backbone interact. energy: 0.210 local terms energy: -132.533468 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -430.375160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.375160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.915628 (E_RNA) where: Base-Base interactions energy: -294.825 where: short stacking energy: -113.680 Base-Backbone interact. energy: -1.844 local terms energy: -138.247143 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -417.826919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.826919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.797346 (E_RNA) where: Base-Base interactions energy: -290.542 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.003 local terms energy: -128.252327 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -379.044032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.044032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716586 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -110.104 Base-Backbone interact. energy: 0.943 local terms energy: -135.807532 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -360.187255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.187255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.840490 (E_RNA) where: Base-Base interactions energy: -242.081 where: short stacking energy: -97.443 Base-Backbone interact. energy: -1.000 local terms energy: -123.758911 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -326.066111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.336899 (E_RNA) where: Base-Base interactions energy: -209.487 where: short stacking energy: -87.323 Base-Backbone interact. energy: -0.628 local terms energy: -116.221416 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -16.914 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: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -338.441658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.441658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.330175 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -103.668 Base-Backbone interact. energy: -0.313 local terms energy: -105.158720 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -313.118437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.118437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.316263 (E_RNA) where: Base-Base interactions energy: -199.331 where: short stacking energy: -97.617 Base-Backbone interact. energy: 0.681 local terms energy: -115.666916 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -284.744923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.771696 (E_RNA) where: Base-Base interactions energy: -189.686 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.413 local terms energy: -98.672715 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -11.799 Dist. restrs. and SS energy: 4.027 (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: 105 Temperature: 0.900000 Total energy: -507.836178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.551110 (E_RNA) where: Base-Base interactions energy: -362.173 where: short stacking energy: -141.541 Base-Backbone interact. energy: 0.895 local terms energy: -148.273216 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -443.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.682434 (E_RNA) where: Base-Base interactions energy: -303.609 where: short stacking energy: -127.578 Base-Backbone interact. energy: -1.797 local terms energy: -144.276987 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -444.376041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.376041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.008919 (E_RNA) where: Base-Base interactions energy: -315.484 where: short stacking energy: -114.535 Base-Backbone interact. energy: -1.359 local terms energy: -130.165429 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -424.066983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.066983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.964961 (E_RNA) where: Base-Base interactions energy: -278.815 where: short stacking energy: -125.407 Base-Backbone interact. energy: 0.099 local terms energy: -146.248408 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -31.757 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -355.952027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.952027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295914 (E_RNA) where: Base-Base interactions energy: -254.400 where: short stacking energy: -101.376 Base-Backbone interact. energy: 0.671 local terms energy: -102.567136 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -17.245 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -355.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.018933 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.635 local terms energy: -114.911447 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 7.434 (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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -338.602733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.602733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875683 (E_RNA) where: Base-Base interactions energy: -214.536 where: short stacking energy: -78.769 Base-Backbone interact. energy: -2.539 local terms energy: -122.800405 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -343.233673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.233673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.961735 (E_RNA) where: Base-Base interactions energy: -226.763 where: short stacking energy: -89.797 Base-Backbone interact. energy: -0.818 local terms energy: -117.380479 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -304.407603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.407603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488878 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -88.256 Base-Backbone interact. energy: 5.335 local terms energy: -120.021054 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -306.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.784309 (E_RNA) where: Base-Base interactions energy: -199.591 where: short stacking energy: -81.649 Base-Backbone interact. energy: 0.178 local terms energy: -112.371857 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -485.250245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459982 (E_RNA) where: Base-Base interactions energy: -334.795 where: short stacking energy: -139.898 Base-Backbone interact. energy: -1.263 local terms energy: -151.401727 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 2.210 (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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -427.669480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.669480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.365623 (E_RNA) where: Base-Base interactions energy: -285.471 where: short stacking energy: -120.998 Base-Backbone interact. energy: 3.208 local terms energy: -148.102390 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -442.159222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.159222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.823162 (E_RNA) where: Base-Base interactions energy: -309.178 where: short stacking energy: -118.702 Base-Backbone interact. energy: 1.639 local terms energy: -137.283308 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 2.664 (S_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: 106 Temperature: 1.050000 Total energy: -420.311395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.155587 (E_RNA) where: Base-Base interactions energy: -285.094 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.160 local terms energy: -135.901614 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -24.821 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -385.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.056973 (E_RNA) where: Base-Base interactions energy: -265.545 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.721 local terms energy: -123.791575 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -338.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.896215 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -101.583 Base-Backbone interact. energy: -0.318 local terms energy: -119.872493 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -18.920 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -353.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819408 (E_RNA) where: Base-Base interactions energy: -235.641 where: short stacking energy: -105.110 Base-Backbone interact. energy: -0.878 local terms energy: -126.301041 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 9.689 (S_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: 106 Temperature: 1.250000 Total energy: -338.396134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.396134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348690 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -92.349 Base-Backbone interact. energy: 0.630 local terms energy: -122.781521 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -296.140836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.140836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.583788 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -72.424 Base-Backbone interact. energy: 1.240 local terms energy: -99.853926 where: bonds (distance) C4'-P energy: -10.648 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -288.671145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.671145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.200513 (E_RNA) where: Base-Base interactions energy: -189.472 where: short stacking energy: -71.340 Base-Backbone interact. energy: -1.735 local terms energy: -98.993395 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -487.868509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.868509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.838062 (E_RNA) where: Base-Base interactions energy: -342.378 where: short stacking energy: -134.266 Base-Backbone interact. energy: 0.172 local terms energy: -148.631748 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -454.515387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.515387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.530879 (E_RNA) where: Base-Base interactions energy: -319.494 where: short stacking energy: -127.138 Base-Backbone interact. energy: 1.126 local terms energy: -139.163117 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 3.015 (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: 107 Temperature: 1.000000 Total energy: -401.647079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.647079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.257360 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -116.987 Base-Backbone interact. energy: -1.199 local terms energy: -141.056439 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -417.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.595420 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -105.796 Base-Backbone interact. energy: -0.509 local terms energy: -134.130921 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -26.906 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -371.348333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.348333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.696544 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -109.683 Base-Backbone interact. energy: 5.169 local terms energy: -127.111212 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -364.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.365152 (E_RNA) where: Base-Base interactions energy: -238.400 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.354 local terms energy: -126.610853 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -316.035183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.035183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710780 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -92.960 Base-Backbone interact. energy: 0.898 local terms energy: -107.956697 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -314.050761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.050761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754045 (E_RNA) where: Base-Base interactions energy: -202.251 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.910 local terms energy: -118.592670 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -318.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.141726 (E_RNA) where: Base-Base interactions energy: -208.584 where: short stacking energy: -82.878 Base-Backbone interact. energy: 1.062 local terms energy: -111.620207 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -282.617522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.617522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.765512 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.987 local terms energy: -99.753323 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -463.399692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.399692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.287306 (E_RNA) where: Base-Base interactions energy: -326.966 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.632 local terms energy: -139.690086 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -473.885152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.885152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575057 (E_RNA) where: Base-Base interactions energy: -351.077 where: short stacking energy: -126.497 Base-Backbone interact. energy: 0.292 local terms energy: -125.789962 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 2.690 (S_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: 108 Temperature: 1.000000 Total energy: -441.811670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.811670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.942614 (E_RNA) where: Base-Base interactions energy: -302.404 where: short stacking energy: -130.230 Base-Backbone interact. energy: 0.036 local terms energy: -139.574570 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -28.258 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -391.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.524582 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.761 local terms energy: -129.827588 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -28.018 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -358.950247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.048856 (E_RNA) where: Base-Base interactions energy: -239.206 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.363 local terms energy: -122.479360 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -22.713 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -346.019630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.019630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.146063 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -100.752 Base-Backbone interact. energy: -0.703 local terms energy: -131.794566 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 4.126 (S_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: -330.137819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.137819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.054475 (E_RNA) where: Base-Base interactions energy: -220.776 where: short stacking energy: -93.724 Base-Backbone interact. energy: -1.559 local terms energy: -110.719836 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -319.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.643114 (E_RNA) where: Base-Base interactions energy: -218.594 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.348 local terms energy: -100.701485 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -16.040 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -310.337139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.337139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.586603 (E_RNA) where: Base-Base interactions energy: -196.305 where: short stacking energy: -79.050 Base-Backbone interact. energy: -2.443 local terms energy: -114.839030 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -296.747509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.747509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.503314 (E_RNA) where: Base-Base interactions energy: -196.551 where: short stacking energy: -76.258 Base-Backbone interact. energy: -0.127 local terms energy: -102.825780 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -471.363083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.363083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874782 (E_RNA) where: Base-Base interactions energy: -324.079 where: short stacking energy: -132.853 Base-Backbone interact. energy: 0.153 local terms energy: -152.949448 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 5.512 (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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -474.446807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.176969 (E_RNA) where: Base-Base interactions energy: -338.997 where: short stacking energy: -135.269 Base-Backbone interact. energy: 0.950 local terms energy: -139.130008 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -434.809024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.003348 (E_RNA) where: Base-Base interactions energy: -300.617 where: short stacking energy: -124.622 Base-Backbone interact. energy: 0.214 local terms energy: -134.600655 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -401.126538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.126538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.858319 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -115.325 Base-Backbone interact. energy: 1.629 local terms energy: -145.275806 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -35.538 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -31.400 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: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -387.286388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.286388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111222 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -105.414 Base-Backbone interact. energy: 0.696 local terms energy: -137.630973 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -367.718582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.718582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.885458 (E_RNA) where: Base-Base interactions energy: -243.300 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.756 local terms energy: -124.829542 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -330.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.553077 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.848 local terms energy: -120.174356 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -319.616227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.616227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.799008 (E_RNA) where: Base-Base interactions energy: -209.173 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.257 local terms energy: -112.369124 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -313.996662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.484091 (E_RNA) where: Base-Base interactions energy: -195.995 where: short stacking energy: -86.226 Base-Backbone interact. energy: -1.526 local terms energy: -120.963264 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -298.307039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.307039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428428 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -79.643 Base-Backbone interact. energy: -2.173 local terms energy: -101.596300 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -497.548988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.548988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.648861 (E_RNA) where: Base-Base interactions energy: -351.960 where: short stacking energy: -129.196 Base-Backbone interact. energy: 0.634 local terms energy: -148.322290 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -487.539428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.539428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.917450 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -138.027 Base-Backbone interact. energy: 1.881 local terms energy: -143.503361 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 2.378 (S_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: 110 Temperature: 1.000000 Total energy: -442.672212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.672212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.397431 (E_RNA) where: Base-Base interactions energy: -298.989 where: short stacking energy: -125.086 Base-Backbone interact. energy: 1.487 local terms energy: -145.896075 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -391.119908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400872 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -119.248 Base-Backbone interact. energy: 4.811 local terms energy: -140.591206 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -32.155 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: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -374.970025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.970025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.598391 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.183 local terms energy: -138.259154 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -368.494184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.494184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.491354 (E_RNA) where: Base-Base interactions energy: -249.046 where: short stacking energy: -111.706 Base-Backbone interact. energy: -2.060 local terms energy: -120.385494 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -341.356844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.740430 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -96.434 Base-Backbone interact. energy: 0.117 local terms energy: -119.662834 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -308.936922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.936922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.898438 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.058 local terms energy: -101.231270 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -324.691755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.691755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.524517 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -86.873 Base-Backbone interact. energy: -0.363 local terms energy: -120.053002 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -294.290003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.290003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.759073 (E_RNA) where: Base-Base interactions energy: -184.462 where: short stacking energy: -80.178 Base-Backbone interact. energy: 1.233 local terms energy: -112.530378 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -499.559027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.559027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661060 (E_RNA) where: Base-Base interactions energy: -357.604 where: short stacking energy: -136.134 Base-Backbone interact. energy: 1.006 local terms energy: -145.063296 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -494.548331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.548331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961483 (E_RNA) where: Base-Base interactions energy: -351.703 where: short stacking energy: -136.202 Base-Backbone interact. energy: 1.460 local terms energy: -146.718668 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -436.073550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.073550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.643554 (E_RNA) where: Base-Base interactions energy: -302.770 where: short stacking energy: -118.890 Base-Backbone interact. energy: -1.259 local terms energy: -132.614318 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -22.819 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -377.309372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.265939 (E_RNA) where: Base-Base interactions energy: -243.082 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.796 local terms energy: -135.387811 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -364.550598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.779308 (E_RNA) where: Base-Base interactions energy: -238.580 where: short stacking energy: -100.053 Base-Backbone interact. energy: 0.250 local terms energy: -126.450061 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -347.471844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.471844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863284 (E_RNA) where: Base-Base interactions energy: -220.147 where: short stacking energy: -94.571 Base-Backbone interact. energy: -1.103 local terms energy: -130.612771 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 4.391 (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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -353.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.211584 (E_RNA) where: Base-Base interactions energy: -238.801 where: short stacking energy: -93.992 Base-Backbone interact. energy: 0.926 local terms energy: -121.337165 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -344.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576701 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -109.258 Base-Backbone interact. energy: 1.869 local terms energy: -112.830158 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -315.545281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.545281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117032 (E_RNA) where: Base-Base interactions energy: -209.474 where: short stacking energy: -89.974 Base-Backbone interact. energy: -1.254 local terms energy: -109.388412 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -300.766799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.829615 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.061 local terms energy: -98.941767 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -497.164008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.712902 (E_RNA) where: Base-Base interactions energy: -358.607 where: short stacking energy: -137.456 Base-Backbone interact. energy: -1.464 local terms energy: -139.641099 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -487.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744135 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.640 local terms energy: -146.760314 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 1.828 (S_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: -432.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.882663 (E_RNA) where: Base-Base interactions energy: -302.859 where: short stacking energy: -124.503 Base-Backbone interact. energy: 1.633 local terms energy: -131.656471 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.357 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -389.105625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.105625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909585 (E_RNA) where: Base-Base interactions energy: -262.236 where: short stacking energy: -114.060 Base-Backbone interact. energy: -1.443 local terms energy: -128.231037 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -384.810063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490037 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -106.051 Base-Backbone interact. energy: -1.975 local terms energy: -123.760837 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -26.203 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: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -349.987017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.987017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.673965 (E_RNA) where: Base-Base interactions energy: -221.514 where: short stacking energy: -93.278 Base-Backbone interact. energy: -2.618 local terms energy: -130.541776 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 4.687 (S_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: 112 Temperature: 1.200000 Total energy: -359.577388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721590 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.845 local terms energy: -114.871807 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -22.667 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -328.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.679614 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.331 local terms energy: -113.962813 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.047 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -306.219443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.219443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.976242 (E_RNA) where: Base-Base interactions energy: -209.715 where: short stacking energy: -85.120 Base-Backbone interact. energy: 2.744 local terms energy: -102.005345 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -307.555937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.500980 (E_RNA) where: Base-Base interactions energy: -211.823 where: short stacking energy: -94.208 Base-Backbone interact. energy: -0.729 local terms energy: -104.949010 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -498.416816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.416816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679314 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.520 local terms energy: -143.194479 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -489.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.213381 (E_RNA) where: Base-Base interactions energy: -352.575 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.320 local terms energy: -138.318078 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -430.630840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.630840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.297436 (E_RNA) where: Base-Base interactions energy: -297.663 where: short stacking energy: -124.398 Base-Backbone interact. energy: -1.258 local terms energy: -132.376132 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -26.169 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: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -380.520258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.520258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.903299 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.853 local terms energy: -131.111634 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -370.343026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664025 (E_RNA) where: Base-Base interactions energy: -264.320 where: short stacking energy: -102.112 Base-Backbone interact. energy: -0.617 local terms energy: -105.727534 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -18.242 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -358.882028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.882028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.506151 (E_RNA) where: Base-Base interactions energy: -242.058 where: short stacking energy: -119.560 Base-Backbone interact. energy: 0.368 local terms energy: -123.816090 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 6.624 (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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -340.377929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.377929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482961 (E_RNA) where: Base-Base interactions energy: -230.006 where: short stacking energy: -101.832 Base-Backbone interact. energy: 0.365 local terms energy: -113.841390 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 3.105 (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: 113 Temperature: 1.250000 Total energy: -315.644246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.644246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.279655 (E_RNA) where: Base-Base interactions energy: -211.768 where: short stacking energy: -97.575 Base-Backbone interact. energy: 2.159 local terms energy: -109.670616 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -308.078082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.078082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.723067 (E_RNA) where: Base-Base interactions energy: -196.216 where: short stacking energy: -76.348 Base-Backbone interact. energy: 6.158 local terms energy: -120.664790 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -297.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050005 (E_RNA) where: Base-Base interactions energy: -192.649 where: short stacking energy: -85.666 Base-Backbone interact. energy: 1.432 local terms energy: -113.833156 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -503.501422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.501422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039283 (E_RNA) where: Base-Base interactions energy: -359.598 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.401 local terms energy: -146.040013 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -489.966404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.966404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.017336 (E_RNA) where: Base-Base interactions energy: -358.534 where: short stacking energy: -143.957 Base-Backbone interact. energy: 0.506 local terms energy: -134.989222 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 3.051 (S_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: 114 Temperature: 1.000000 Total energy: -429.436901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.762678 (E_RNA) where: Base-Base interactions energy: -296.764 where: short stacking energy: -114.720 Base-Backbone interact. energy: 4.156 local terms energy: -137.153966 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -26.551 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -372.365103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936789 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -107.803 Base-Backbone interact. energy: 0.679 local terms energy: -127.826959 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 5.572 (S_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: 114 Temperature: 1.100000 Total energy: -366.242193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.242193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718158 (E_RNA) where: Base-Base interactions energy: -257.482 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.544 local terms energy: -110.692320 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -359.363574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.363574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.013558 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -113.049 Base-Backbone interact. energy: -1.121 local terms energy: -121.499348 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -331.792241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.792241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696657 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.697 local terms energy: -115.910376 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -327.018767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088763 (E_RNA) where: Base-Base interactions energy: -212.869 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.150 local terms energy: -117.069760 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 3.070 (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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -299.361841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.361841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.552830 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.405 local terms energy: -105.459829 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 6.191 (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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -305.896773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.896773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.163286 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -87.100 Base-Backbone interact. energy: -0.358 local terms energy: -106.109802 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -495.053125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478305 (E_RNA) where: Base-Base interactions energy: -351.268 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.884 local terms energy: -145.326077 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 2.425 (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: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -501.677011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861073 (E_RNA) where: Base-Base interactions energy: -351.546 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.302 local terms energy: -152.013327 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 2.184 (S_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: 115 Temperature: 1.000000 Total energy: -434.631232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.631232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.711409 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.473 local terms energy: -138.094812 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -22.853 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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -389.455106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.455106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.300291 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -117.095 Base-Backbone interact. energy: 2.038 local terms energy: -136.435203 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 8.845 (S_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: 115 Temperature: 1.100000 Total energy: -378.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.191101 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.786 local terms energy: -138.054208 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 5.740 (S_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: 115 Temperature: 1.150000 Total energy: -347.614853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.614853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.060159 (E_RNA) where: Base-Base interactions energy: -229.113 where: short stacking energy: -102.362 Base-Backbone interact. energy: 0.641 local terms energy: -124.588091 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -350.865567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.865567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.506429 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -106.641 Base-Backbone interact. energy: -0.273 local terms energy: -122.754021 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -313.158835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.913118 (E_RNA) where: Base-Base interactions energy: -218.459 where: short stacking energy: -84.066 Base-Backbone interact. energy: -1.133 local terms energy: -104.321241 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -294.500851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.500851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.250063 (E_RNA) where: Base-Base interactions energy: -209.063 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.617 local terms energy: -88.570815 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -293.623079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.493265 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -93.979 Base-Backbone interact. energy: -1.088 local terms energy: -102.895696 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -505.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.070236 (E_RNA) where: Base-Base interactions energy: -359.499 where: short stacking energy: -142.286 Base-Backbone interact. energy: -1.096 local terms energy: -146.475024 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -472.268146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.268146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.313240 (E_RNA) where: Base-Base interactions energy: -344.055 where: short stacking energy: -132.864 Base-Backbone interact. energy: -2.052 local terms energy: -129.205814 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -433.870727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.870727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.345310 (E_RNA) where: Base-Base interactions energy: -294.391 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.263 local terms energy: -139.691479 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -30.873 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -382.160669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.160669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.904322 (E_RNA) where: Base-Base interactions energy: -256.875 where: short stacking energy: -123.660 Base-Backbone interact. energy: -1.049 local terms energy: -131.980416 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -424.271396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.271396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.105122 (E_RNA) where: Base-Base interactions energy: -299.601 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.455 local terms energy: -128.049804 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -360.851915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.851915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.955904 (E_RNA) where: Base-Base interactions energy: -247.502 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.626 local terms energy: -119.827592 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 8.104 (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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -341.775269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.936362 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -96.564 Base-Backbone interact. energy: -1.237 local terms energy: -121.593578 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -324.639989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.639989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.710572 (E_RNA) where: Base-Base interactions energy: -210.077 where: short stacking energy: -84.833 Base-Backbone interact. energy: -1.875 local terms energy: -113.758277 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -21.367 Dist. restrs. and SS energy: 1.071 (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: 116 Temperature: 1.300000 Total energy: -315.877891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.877891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.152506 (E_RNA) where: Base-Base interactions energy: -210.066 where: short stacking energy: -94.863 Base-Backbone interact. energy: -0.599 local terms energy: -111.487386 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -356.287166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.287166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629435 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.947 local terms energy: -103.452310 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -499.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.020735 (E_RNA) where: Base-Base interactions energy: -344.490 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.678 local terms energy: -156.852903 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -443.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.824289 (E_RNA) where: Base-Base interactions energy: -298.930 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.438 local terms energy: -144.456407 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -463.214494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.085823 (E_RNA) where: Base-Base interactions energy: -335.973 where: short stacking energy: -119.472 Base-Backbone interact. energy: 1.774 local terms energy: -131.886735 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -402.109691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.109691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.086529 (E_RNA) where: Base-Base interactions energy: -275.766 where: short stacking energy: -99.920 Base-Backbone interact. energy: 0.260 local terms energy: -127.580730 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -28.263 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -374.531970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.531970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798621 (E_RNA) where: Base-Base interactions energy: -257.799 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.811 local terms energy: -116.188550 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -22.771 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -344.655010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.655010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.107109 (E_RNA) where: Base-Base interactions energy: -229.088 where: short stacking energy: -99.560 Base-Backbone interact. energy: 0.155 local terms energy: -118.174376 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -341.141605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.141605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923190 (E_RNA) where: Base-Base interactions energy: -215.294 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.955 local terms energy: -125.673271 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -16.081 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -332.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.016924 (E_RNA) where: Base-Base interactions energy: -217.901 where: short stacking energy: -94.994 Base-Backbone interact. energy: -1.012 local terms energy: -120.103110 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -312.168941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.168941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836168 (E_RNA) where: Base-Base interactions energy: -200.371 where: short stacking energy: -83.211 Base-Backbone interact. energy: -2.268 local terms energy: -110.197741 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -303.441188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.441188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.273904 (E_RNA) where: Base-Base interactions energy: -206.914 where: short stacking energy: -93.564 Base-Backbone interact. energy: -1.287 local terms energy: -98.073619 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -503.657634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.657634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001790 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.463 local terms energy: -153.686995 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -432.589657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.589657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926637 (E_RNA) where: Base-Base interactions energy: -293.181 where: short stacking energy: -118.948 Base-Backbone interact. energy: 0.018 local terms energy: -139.763369 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -27.326 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: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -457.702282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.702282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.419643 (E_RNA) where: Base-Base interactions energy: -331.061 where: short stacking energy: -127.374 Base-Backbone interact. energy: 3.191 local terms energy: -132.550298 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -389.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.109155 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.499 local terms energy: -123.055275 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -366.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622907 (E_RNA) where: Base-Base interactions energy: -239.968 where: short stacking energy: -102.504 Base-Backbone interact. energy: 0.283 local terms energy: -127.937643 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -360.965241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.965241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773016 (E_RNA) where: Base-Base interactions energy: -233.324 where: short stacking energy: -87.364 Base-Backbone interact. energy: -2.133 local terms energy: -127.316117 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -354.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.584048 (E_RNA) where: Base-Base interactions energy: -236.730 where: short stacking energy: -93.861 Base-Backbone interact. energy: -0.231 local terms energy: -122.623672 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 5.326 (S_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: 118 Temperature: 1.250000 Total energy: -344.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757976 (E_RNA) where: Base-Base interactions energy: -241.910 where: short stacking energy: -101.910 Base-Backbone interact. energy: 4.280 local terms energy: -107.128473 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -16.243 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -300.648801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.103572 (E_RNA) where: Base-Base interactions energy: -192.353 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.961 local terms energy: -109.789624 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -280.493076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.493076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.315584 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.691 local terms energy: -108.886872 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -11.876 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -498.526358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.526358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.977953 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -132.240 Base-Backbone interact. energy: -0.547 local terms energy: -150.339112 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -472.452559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.452559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.958256 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.901 local terms energy: -135.560881 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -425.499639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.273751 (E_RNA) where: Base-Base interactions energy: -289.241 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.083 local terms energy: -136.949267 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -23.396 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -420.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.997041 (E_RNA) where: Base-Base interactions energy: -281.851 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.706 local terms energy: -141.439490 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -367.760846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.760846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.285493 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.804 local terms energy: -120.284414 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -371.823831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.823831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.377639 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -114.661 Base-Backbone interact. energy: -1.320 local terms energy: -129.541316 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -344.493142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.493142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224468 (E_RNA) where: Base-Base interactions energy: -234.109 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.858 local terms energy: -111.257239 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -330.411910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.411910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.037679 (E_RNA) where: Base-Base interactions energy: -228.377 where: short stacking energy: -100.579 Base-Backbone interact. energy: -1.583 local terms energy: -101.078086 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -23.940 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -335.468312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.468312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.424070 (E_RNA) where: Base-Base interactions energy: -215.853 where: short stacking energy: -91.355 Base-Backbone interact. energy: -0.978 local terms energy: -122.593548 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -20.356 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -294.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.262709 (E_RNA) where: Base-Base interactions energy: -184.470 where: short stacking energy: -82.773 Base-Backbone interact. energy: -1.188 local terms energy: -115.604834 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 7.102 (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: 120 Temperature: 0.900000 Total energy: -489.651786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.651786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.216626 (E_RNA) where: Base-Base interactions energy: -341.844 where: short stacking energy: -120.500 Base-Backbone interact. energy: -1.239 local terms energy: -149.134075 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -485.021921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.306112 (E_RNA) where: Base-Base interactions energy: -341.752 where: short stacking energy: -142.183 Base-Backbone interact. energy: 0.193 local terms energy: -145.747198 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -427.966767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.966767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.209311 (E_RNA) where: Base-Base interactions energy: -282.923 where: short stacking energy: -126.978 Base-Backbone interact. energy: -1.102 local terms energy: -150.184742 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 6.243 (S_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: 120 Temperature: 1.050000 Total energy: -429.429640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.429640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.635918 (E_RNA) where: Base-Base interactions energy: -301.780 where: short stacking energy: -125.979 Base-Backbone interact. energy: 0.007 local terms energy: -127.862828 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -31.276 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: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -369.486934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761426 (E_RNA) where: Base-Base interactions energy: -252.427 where: short stacking energy: -115.307 Base-Backbone interact. energy: -1.206 local terms energy: -120.128776 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -362.206309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.066572 (E_RNA) where: Base-Base interactions energy: -235.658 where: short stacking energy: -102.909 Base-Backbone interact. energy: -1.496 local terms energy: -132.912136 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -337.811303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.963342 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -96.047 Base-Backbone interact. energy: 0.557 local terms energy: -113.869010 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -326.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.771320 (E_RNA) where: Base-Base interactions energy: -214.304 where: short stacking energy: -98.977 Base-Backbone interact. energy: -0.848 local terms energy: -116.618702 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -332.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.068401 (E_RNA) where: Base-Base interactions energy: -216.641 where: short stacking energy: -83.666 Base-Backbone interact. energy: -0.942 local terms energy: -115.485200 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -308.209843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.209843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.687782 (E_RNA) where: Base-Base interactions energy: -184.013 where: short stacking energy: -69.204 Base-Backbone interact. energy: -1.231 local terms energy: -127.444139 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -493.011990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.011990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.029760 (E_RNA) where: Base-Base interactions energy: -357.931 where: short stacking energy: -122.675 Base-Backbone interact. energy: -1.553 local terms energy: -135.545939 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -469.008548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.008548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.475949 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -132.672 Base-Backbone interact. energy: -1.027 local terms energy: -138.129741 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -435.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.327537 (E_RNA) where: Base-Base interactions energy: -302.346 where: short stacking energy: -129.139 Base-Backbone interact. energy: -0.652 local terms energy: -137.329188 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 4.442 (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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -413.868294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.868294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.355885 (E_RNA) where: Base-Base interactions energy: -292.898 where: short stacking energy: -111.408 Base-Backbone interact. energy: 0.159 local terms energy: -121.617677 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -361.539679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527469 (E_RNA) where: Base-Base interactions energy: -235.269 where: short stacking energy: -101.337 Base-Backbone interact. energy: -0.863 local terms energy: -128.396126 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -348.602202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.602202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.971915 (E_RNA) where: Base-Base interactions energy: -231.802 where: short stacking energy: -105.009 Base-Backbone interact. energy: -1.093 local terms energy: -125.077182 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -359.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.778048 (E_RNA) where: Base-Base interactions energy: -252.790 where: short stacking energy: -103.940 Base-Backbone interact. energy: -0.273 local terms energy: -106.714960 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -23.003 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: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -334.418541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.418541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.518896 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.899 local terms energy: -114.045086 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -316.349712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.840839 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -93.583 Base-Backbone interact. energy: -0.962 local terms energy: -121.264823 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -298.831088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.831088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.064513 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -80.603 Base-Backbone interact. energy: -1.733 local terms energy: -105.121308 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -491.584466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.584466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079013 (E_RNA) where: Base-Base interactions energy: -350.568 where: short stacking energy: -119.268 Base-Backbone interact. energy: -1.475 local terms energy: -142.036037 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -470.740305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.740305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.112587 (E_RNA) where: Base-Base interactions energy: -329.607 where: short stacking energy: -130.513 Base-Backbone interact. energy: -0.373 local terms energy: -143.132206 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.372 (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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -434.441176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.300940 (E_RNA) where: Base-Base interactions energy: -297.637 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.169 local terms energy: -137.494804 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -419.336925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.489602 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -115.813 Base-Backbone interact. energy: 0.096 local terms energy: -125.032529 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -23.001 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: 122 Temperature: 1.100000 Total energy: -370.104331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.104331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.859074 (E_RNA) where: Base-Base interactions energy: -254.598 where: short stacking energy: -118.504 Base-Backbone interact. energy: -1.030 local terms energy: -120.231297 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -364.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.540489 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -96.496 Base-Backbone interact. energy: 0.017 local terms energy: -118.241445 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -341.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.724355 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.759 local terms energy: -117.888838 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 6.857 (S_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: 122 Temperature: 1.250000 Total energy: -319.989848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.989848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927069 (E_RNA) where: Base-Base interactions energy: -222.411 where: short stacking energy: -96.691 Base-Backbone interact. energy: 0.280 local terms energy: -99.796575 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -300.181051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.181051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.341896 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.733 local terms energy: -124.860600 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -309.851595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.851595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.649788 (E_RNA) where: Base-Base interactions energy: -186.185 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.122 local terms energy: -126.342817 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -481.727294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.727294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280295 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -128.088 Base-Backbone interact. energy: -1.012 local terms energy: -131.665097 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -491.849590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263749 (E_RNA) where: Base-Base interactions energy: -349.196 where: short stacking energy: -136.085 Base-Backbone interact. energy: -1.219 local terms energy: -143.848826 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 2.414 (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: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -437.031907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.031907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.820120 (E_RNA) where: Base-Base interactions energy: -292.966 where: short stacking energy: -132.160 Base-Backbone interact. energy: 1.569 local terms energy: -147.422873 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -407.638525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.638525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.835340 (E_RNA) where: Base-Base interactions energy: -279.936 where: short stacking energy: -112.155 Base-Backbone interact. energy: 1.096 local terms energy: -128.995294 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -25.349 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: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -345.799254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.799254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.749060 (E_RNA) where: Base-Base interactions energy: -232.336 where: short stacking energy: -108.778 Base-Backbone interact. energy: -1.865 local terms energy: -118.547796 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -352.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.004233 (E_RNA) where: Base-Base interactions energy: -242.438 where: short stacking energy: -102.508 Base-Backbone interact. energy: 0.988 local terms energy: -111.554433 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -18.654 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -365.950840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.950840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.580560 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -101.079 Base-Backbone interact. energy: 0.925 local terms energy: -122.916410 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -322.209743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.209743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431254 (E_RNA) where: Base-Base interactions energy: -215.257 where: short stacking energy: -91.836 Base-Backbone interact. energy: -1.195 local terms energy: -109.978847 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 4.222 (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: 123 Temperature: 1.300000 Total energy: -306.082079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.082079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.264870 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -71.700 Base-Backbone interact. energy: -1.417 local terms energy: -119.593044 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -292.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.823760 (E_RNA) where: Base-Base interactions energy: -196.790 where: short stacking energy: -79.318 Base-Backbone interact. energy: 2.810 local terms energy: -98.844144 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -494.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.760992 (E_RNA) where: Base-Base interactions energy: -351.169 where: short stacking energy: -134.671 Base-Backbone interact. energy: -1.154 local terms energy: -145.437389 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -486.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.763312 (E_RNA) where: Base-Base interactions energy: -352.158 where: short stacking energy: -126.589 Base-Backbone interact. energy: 1.272 local terms energy: -137.877599 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -32.437 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -420.995089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.995089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.796858 (E_RNA) where: Base-Base interactions energy: -279.357 where: short stacking energy: -130.395 Base-Backbone interact. energy: -2.193 local terms energy: -143.247020 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 3.802 (S_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: 124 Temperature: 1.050000 Total energy: -426.522255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.522255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.174825 (E_RNA) where: Base-Base interactions energy: -290.613 where: short stacking energy: -115.259 Base-Backbone interact. energy: 0.159 local terms energy: -136.720672 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -23.767 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: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -361.623652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.623652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.402938 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -104.519 Base-Backbone interact. energy: 0.073 local terms energy: -128.924408 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -354.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.666953 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.982 local terms energy: -128.269658 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 6.206 (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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -335.061774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.061774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.533066 (E_RNA) where: Base-Base interactions energy: -219.780 where: short stacking energy: -103.200 Base-Backbone interact. energy: -1.448 local terms energy: -120.304947 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 6.471 (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: 124 Temperature: 1.250000 Total energy: -311.461858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.461858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.957481 (E_RNA) where: Base-Base interactions energy: -190.275 where: short stacking energy: -82.776 Base-Backbone interact. energy: -0.316 local terms energy: -126.366028 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -314.166998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.166998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.384936 (E_RNA) where: Base-Base interactions energy: -199.745 where: short stacking energy: -92.281 Base-Backbone interact. energy: 0.083 local terms energy: -118.723260 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -285.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.947931 (E_RNA) where: Base-Base interactions energy: -184.091 where: short stacking energy: -79.972 Base-Backbone interact. energy: -1.053 local terms energy: -103.804028 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -481.399295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.399295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651927 (E_RNA) where: Base-Base interactions energy: -345.204 where: short stacking energy: -123.767 Base-Backbone interact. energy: -0.970 local terms energy: -137.477923 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -483.670928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.153358 (E_RNA) where: Base-Base interactions energy: -343.258 where: short stacking energy: -120.620 Base-Backbone interact. energy: -1.390 local terms energy: -141.505540 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -407.112329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.267273 (E_RNA) where: Base-Base interactions energy: -265.489 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.253 local terms energy: -145.525471 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -368.621307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.621307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.507613 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -106.134 Base-Backbone interact. energy: 7.904 local terms energy: -132.664166 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -411.856193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.856193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.582182 (E_RNA) where: Base-Base interactions energy: -280.733 where: short stacking energy: -112.018 Base-Backbone interact. energy: 0.962 local terms energy: -132.811959 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -347.387723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.387723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804417 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.250 local terms energy: -112.597364 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -333.945415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.945415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.692173 (E_RNA) where: Base-Base interactions energy: -213.822 where: short stacking energy: -98.865 Base-Backbone interact. energy: -0.762 local terms energy: -123.107844 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -315.811002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.811002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.010891 (E_RNA) where: Base-Base interactions energy: -209.847 where: short stacking energy: -89.230 Base-Backbone interact. energy: 2.513 local terms energy: -110.676977 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -18.185 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -320.537594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.537594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.381822 (E_RNA) where: Base-Base interactions energy: -220.189 where: short stacking energy: -90.489 Base-Backbone interact. energy: -0.718 local terms energy: -106.475225 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -13.599 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -274.595718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.575456 (E_RNA) where: Base-Base interactions energy: -176.933 where: short stacking energy: -67.655 Base-Backbone interact. energy: 0.383 local terms energy: -99.024893 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -498.395994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.395994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405163 (E_RNA) where: Base-Base interactions energy: -358.120 where: short stacking energy: -126.212 Base-Backbone interact. energy: 0.773 local terms energy: -143.058621 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -478.608442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535030 (E_RNA) where: Base-Base interactions energy: -349.248 where: short stacking energy: -120.642 Base-Backbone interact. energy: -1.708 local terms energy: -129.578940 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -404.288016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.540673 (E_RNA) where: Base-Base interactions energy: -272.142 where: short stacking energy: -119.002 Base-Backbone interact. energy: -2.999 local terms energy: -130.399423 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -362.590706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.590706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729621 (E_RNA) where: Base-Base interactions energy: -221.194 where: short stacking energy: -106.751 Base-Backbone interact. energy: -1.095 local terms energy: -144.441170 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -401.745497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.206245 (E_RNA) where: Base-Base interactions energy: -276.652 where: short stacking energy: -122.456 Base-Backbone interact. energy: -1.014 local terms energy: -124.539986 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -23.962 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: 126 Temperature: 1.150000 Total energy: -363.314186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.314186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.932256 (E_RNA) where: Base-Base interactions energy: -234.549 where: short stacking energy: -100.649 Base-Backbone interact. energy: 1.120 local terms energy: -133.503684 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -334.644346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.644346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923936 (E_RNA) where: Base-Base interactions energy: -217.575 where: short stacking energy: -87.800 Base-Backbone interact. energy: 0.654 local terms energy: -118.002833 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -16.352 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -328.701492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.701492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.205639 (E_RNA) where: Base-Base interactions energy: -227.582 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.787 local terms energy: -105.836383 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -307.242755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.242755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.496066 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.645 local terms energy: -103.819291 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -308.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.074582 (E_RNA) where: Base-Base interactions energy: -194.501 where: short stacking energy: -89.146 Base-Backbone interact. energy: -0.349 local terms energy: -116.224376 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 2.163 (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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -513.047069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.047069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.357905 (E_RNA) where: Base-Base interactions energy: -365.661 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.028 local terms energy: -149.668101 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -489.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.982748 (E_RNA) where: Base-Base interactions energy: -344.597 where: short stacking energy: -133.381 Base-Backbone interact. energy: 1.050 local terms energy: -147.435569 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -432.985162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.684591 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -127.004 Base-Backbone interact. energy: 0.669 local terms energy: -150.526042 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -428.404881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.404881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.021653 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -125.760 Base-Backbone interact. energy: -1.878 local terms energy: -125.931875 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -23.112 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -367.756035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.756035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.937707 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -105.210 Base-Backbone interact. energy: 1.121 local terms energy: -122.413505 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -26.964 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: 127 Temperature: 1.150000 Total energy: -336.029624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.029624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.884258 (E_RNA) where: Base-Base interactions energy: -214.275 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.642 local terms energy: -121.967069 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -346.589329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.589329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.391623 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -101.506 Base-Backbone interact. energy: -1.044 local terms energy: -116.959874 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -316.737335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.154057 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.032 local terms energy: -121.343246 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -305.690478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.690478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.944085 (E_RNA) where: Base-Base interactions energy: -193.123 where: short stacking energy: -82.859 Base-Backbone interact. energy: 0.304 local terms energy: -116.125201 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -305.173517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.173517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756837 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -72.248 Base-Backbone interact. energy: -2.093 local terms energy: -114.252049 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -504.962513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.962513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.720249 (E_RNA) where: Base-Base interactions energy: -362.153 where: short stacking energy: -137.172 Base-Backbone interact. energy: 2.379 local terms energy: -147.946345 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -473.506220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.506220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881961 (E_RNA) where: Base-Base interactions energy: -336.057 where: short stacking energy: -129.424 Base-Backbone interact. energy: -1.176 local terms energy: -138.648329 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -412.737677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.737677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.978770 (E_RNA) where: Base-Base interactions energy: -284.196 where: short stacking energy: -125.953 Base-Backbone interact. energy: 0.091 local terms energy: -132.873912 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -413.572045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.572045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.604025 (E_RNA) where: Base-Base interactions energy: -278.099 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.454 local terms energy: -136.050882 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -357.913554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.913554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.053423 (E_RNA) where: Base-Base interactions energy: -231.115 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.636 local terms energy: -133.302474 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -358.768646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.768646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.692678 (E_RNA) where: Base-Base interactions energy: -242.529 where: short stacking energy: -108.220 Base-Backbone interact. energy: 2.730 local terms energy: -119.894282 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -334.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.343142 (E_RNA) where: Base-Base interactions energy: -216.056 where: short stacking energy: -94.465 Base-Backbone interact. energy: -0.714 local terms energy: -121.573870 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -334.352033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167991 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -87.876 Base-Backbone interact. energy: 0.890 local terms energy: -112.308664 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -293.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.366062 (E_RNA) where: Base-Base interactions energy: -187.377 where: short stacking energy: -83.352 Base-Backbone interact. energy: -0.938 local terms energy: -111.050428 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -294.781940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.781940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.851667 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -83.463 Base-Backbone interact. energy: 1.289 local terms energy: -107.745335 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -13.929 Dist. restrs. and SS energy: 4.070 (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: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -508.405284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.405284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.088495 (E_RNA) where: Base-Base interactions energy: -356.939 where: short stacking energy: -144.089 Base-Backbone interact. energy: 0.397 local terms energy: -154.546616 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -495.109116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426414 (E_RNA) where: Base-Base interactions energy: -346.304 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.771 local terms energy: -150.351268 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 2.317 (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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -422.887220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.887220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.219478 (E_RNA) where: Base-Base interactions energy: -291.920 where: short stacking energy: -116.834 Base-Backbone interact. energy: -1.447 local terms energy: -133.852057 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -419.203104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.430377 (E_RNA) where: Base-Base interactions energy: -291.887 where: short stacking energy: -118.555 Base-Backbone interact. energy: 0.044 local terms energy: -127.587526 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -368.583490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.513296 (E_RNA) where: Base-Base interactions energy: -244.224 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.906 local terms energy: -134.383365 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 10.930 (S_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: 129 Temperature: 1.150000 Total energy: -357.267897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274491 (E_RNA) where: Base-Base interactions energy: -246.022 where: short stacking energy: -98.271 Base-Backbone interact. energy: -1.154 local terms energy: -113.098133 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 3.007 (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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -333.165543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.165543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.544450 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -96.685 Base-Backbone interact. energy: 0.147 local terms energy: -108.299533 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -24.724 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: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -316.438623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.438623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775972 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -86.707 Base-Backbone interact. energy: -2.133 local terms energy: -104.668932 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -23.517 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -323.897500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.897500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440656 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.880 local terms energy: -100.005311 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -308.502340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039203 (E_RNA) where: Base-Base interactions energy: -214.485 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.809 local terms energy: -94.744979 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -508.960135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324277 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.394 local terms energy: -155.483334 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -479.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.198082 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.127 local terms energy: -138.273269 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 3.095 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -443.106448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.106448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.452367 (E_RNA) where: Base-Base interactions energy: -308.706 where: short stacking energy: -120.765 Base-Backbone interact. energy: 0.838 local terms energy: -135.584965 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -401.573910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.573910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.079792 (E_RNA) where: Base-Base interactions energy: -273.242 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.856 local terms energy: -135.981788 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -345.336795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.287869 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -93.536 Base-Backbone interact. energy: -1.656 local terms energy: -125.929781 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 8.951 (S_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: 130 Temperature: 1.150000 Total energy: -351.752331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.752331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758133 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -97.962 Base-Backbone interact. energy: 1.575 local terms energy: -114.305020 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 3.006 (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: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -358.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337505 (E_RNA) where: Base-Base interactions energy: -230.548 where: short stacking energy: -101.087 Base-Backbone interact. energy: -1.090 local terms energy: -127.699277 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -310.404920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.404920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738594 (E_RNA) where: Base-Base interactions energy: -205.754 where: short stacking energy: -99.816 Base-Backbone interact. energy: 0.185 local terms energy: -113.169830 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -308.673529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.673529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.317912 (E_RNA) where: Base-Base interactions energy: -217.058 where: short stacking energy: -86.203 Base-Backbone interact. energy: 2.131 local terms energy: -99.390705 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -272.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.239764 (E_RNA) where: Base-Base interactions energy: -173.061 where: short stacking energy: -73.721 Base-Backbone interact. energy: -1.369 local terms energy: -98.810129 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -10.543 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -505.080220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271248 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -142.760 Base-Backbone interact. energy: -1.942 local terms energy: -152.475696 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -488.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.577371 (E_RNA) where: Base-Base interactions energy: -346.301 where: short stacking energy: -138.565 Base-Backbone interact. energy: 1.755 local terms energy: -146.030961 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -428.428240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.428240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142451 (E_RNA) where: Base-Base interactions energy: -290.881 where: short stacking energy: -117.836 Base-Backbone interact. energy: -0.727 local terms energy: -137.534080 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -27.705 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -386.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.812915 (E_RNA) where: Base-Base interactions energy: -261.605 where: short stacking energy: -107.394 Base-Backbone interact. energy: -1.514 local terms energy: -125.694210 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -356.399782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.167174 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -96.714 Base-Backbone interact. energy: 0.334 local terms energy: -100.779556 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 5.767 (S_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: 131 Temperature: 1.150000 Total energy: -350.783197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.783197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.053791 (E_RNA) where: Base-Base interactions energy: -233.052 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.063 local terms energy: -122.938656 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -336.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.941180 (E_RNA) where: Base-Base interactions energy: -223.395 where: short stacking energy: -91.349 Base-Backbone interact. energy: -1.092 local terms energy: -112.453716 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -322.945082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.945082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.299099 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -93.437 Base-Backbone interact. energy: 2.822 local terms energy: -117.504655 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -303.501928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.501928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.762038 (E_RNA) where: Base-Base interactions energy: -193.489 where: short stacking energy: -77.024 Base-Backbone interact. energy: 1.639 local terms energy: -111.912107 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -12.453 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: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -322.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.828582 (E_RNA) where: Base-Base interactions energy: -208.178 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.432 local terms energy: -117.218099 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -511.955533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.955533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.397577 (E_RNA) where: Base-Base interactions energy: -364.692 where: short stacking energy: -140.700 Base-Backbone interact. energy: 1.396 local terms energy: -151.101610 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -481.649755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.649755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.112399 (E_RNA) where: Base-Base interactions energy: -342.887 where: short stacking energy: -137.003 Base-Backbone interact. energy: 1.264 local terms energy: -142.489436 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -411.462718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.462718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.756994 (E_RNA) where: Base-Base interactions energy: -271.242 where: short stacking energy: -117.236 Base-Backbone interact. energy: 0.180 local terms energy: -140.694723 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -31.311 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -437.456807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.456807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.377511 (E_RNA) where: Base-Base interactions energy: -295.835 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.703 local terms energy: -141.839214 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -372.785058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.785058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.425933 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -120.881 Base-Backbone interact. energy: -1.824 local terms energy: -125.153871 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -373.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.201462 (E_RNA) where: Base-Base interactions energy: -268.224 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.803 local terms energy: -110.175017 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -359.196314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.196314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.718523 (E_RNA) where: Base-Base interactions energy: -242.056 where: short stacking energy: -95.469 Base-Backbone interact. energy: -1.324 local terms energy: -119.338677 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 3.522 (S_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: 132 Temperature: 1.250000 Total energy: -323.054218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.054218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.728682 (E_RNA) where: Base-Base interactions energy: -224.082 where: short stacking energy: -98.537 Base-Backbone interact. energy: -1.784 local terms energy: -102.862599 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -298.496561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.496561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161388 (E_RNA) where: Base-Base interactions energy: -181.049 where: short stacking energy: -78.707 Base-Backbone interact. energy: 1.629 local terms energy: -121.741519 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -279.232572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.030761 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -70.205 Base-Backbone interact. energy: 2.863 local terms energy: -88.568362 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -496.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.010346 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -140.473 Base-Backbone interact. energy: 0.533 local terms energy: -142.050666 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 3.339 (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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -462.143930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.143930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.009761 (E_RNA) where: Base-Base interactions energy: -344.248 where: short stacking energy: -118.607 Base-Backbone interact. energy: 2.033 local terms energy: -121.794736 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -437.501078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.501078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.044059 (E_RNA) where: Base-Base interactions energy: -296.642 where: short stacking energy: -125.404 Base-Backbone interact. energy: 3.138 local terms energy: -144.540004 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -36.816 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: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -432.450169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.450169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.207594 (E_RNA) where: Base-Base interactions energy: -313.345 where: short stacking energy: -126.007 Base-Backbone interact. energy: -1.466 local terms energy: -118.396008 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -337.720305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.720305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.397578 (E_RNA) where: Base-Base interactions energy: -230.246 where: short stacking energy: -101.474 Base-Backbone interact. energy: 0.574 local terms energy: -111.725504 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -367.459650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.653192 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.699 local terms energy: -104.702990 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -334.952815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.952815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.610439 (E_RNA) where: Base-Base interactions energy: -220.128 where: short stacking energy: -108.225 Base-Backbone interact. energy: -1.646 local terms energy: -117.835926 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -327.595870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.348070 (E_RNA) where: Base-Base interactions energy: -212.464 where: short stacking energy: -92.186 Base-Backbone interact. energy: -1.022 local terms energy: -114.862372 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -319.550634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.701602 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -94.461 Base-Backbone interact. energy: 0.476 local terms energy: -106.062310 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -277.715718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.715718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.352939 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -76.424 Base-Backbone interact. energy: -0.604 local terms energy: -94.731967 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -477.955851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.955851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960266 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.501 local terms energy: -142.058961 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -478.177937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.177937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.540841 (E_RNA) where: Base-Base interactions energy: -334.775 where: short stacking energy: -118.312 Base-Backbone interact. energy: -0.275 local terms energy: -145.491453 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 2.363 (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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -436.865192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.865192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.284491 (E_RNA) where: Base-Base interactions energy: -314.001 where: short stacking energy: -122.543 Base-Backbone interact. energy: -1.434 local terms energy: -121.849041 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -405.231912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.231912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.705158 (E_RNA) where: Base-Base interactions energy: -279.436 where: short stacking energy: -125.489 Base-Backbone interact. energy: 0.684 local terms energy: -126.952611 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -35.299 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -376.689065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.527669 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.357 local terms energy: -119.048232 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 2.839 (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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -351.682514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.682514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.413578 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -103.820 Base-Backbone interact. energy: 2.930 local terms energy: -116.659742 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 7.731 (S_DIST_RNA) chem. 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: -334.524319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.524319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.548820 (E_RNA) where: Base-Base interactions energy: -216.153 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.688 local terms energy: -124.707587 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 7.025 (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: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -325.282874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567963 (E_RNA) where: Base-Base interactions energy: -209.907 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.408 local terms energy: -122.252609 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -298.435516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.464084 (E_RNA) where: Base-Base interactions energy: -196.264 where: short stacking energy: -86.697 Base-Backbone interact. energy: -0.044 local terms energy: -108.155345 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -288.716343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.716343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.976965 (E_RNA) where: Base-Base interactions energy: -199.618 where: short stacking energy: -84.403 Base-Backbone interact. energy: -1.019 local terms energy: -94.340031 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -493.055541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.184675 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -136.072 Base-Backbone interact. energy: 0.265 local terms energy: -130.832682 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -474.015750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.576522 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -124.523 Base-Backbone interact. energy: -1.003 local terms energy: -137.488768 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -21.956 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: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -477.152204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545604 (E_RNA) where: Base-Base interactions energy: -348.629 where: short stacking energy: -129.538 Base-Backbone interact. energy: 2.093 local terms energy: -133.009585 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -398.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.321861 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.630 local terms energy: -132.961329 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -27.854 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -374.606837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.606837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.557200 (E_RNA) where: Base-Base interactions energy: -246.609 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.651 local terms energy: -132.297629 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 4.950 (S_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: -339.988656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.518020 (E_RNA) where: Base-Base interactions energy: -224.364 where: short stacking energy: -97.897 Base-Backbone interact. energy: -1.096 local terms energy: -121.057604 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -338.965495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.965495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019355 (E_RNA) where: Base-Base interactions energy: -221.483 where: short stacking energy: -101.850 Base-Backbone interact. energy: -1.310 local terms energy: -120.226058 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -326.700940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.601508 (E_RNA) where: Base-Base interactions energy: -222.722 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.441 local terms energy: -111.438387 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -290.527009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.527009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.669430 (E_RNA) where: Base-Base interactions energy: -185.786 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.743 local terms energy: -105.140650 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -311.000842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.000842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693440 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.438 local terms energy: -120.583366 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -491.126210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.126210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.735415 (E_RNA) where: Base-Base interactions energy: -343.430 where: short stacking energy: -123.550 Base-Backbone interact. energy: -1.596 local terms energy: -148.709893 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -455.108004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.108004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.380265 (E_RNA) where: Base-Base interactions energy: -314.721 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.701 local terms energy: -139.958350 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -29.036 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -493.117166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.117166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210205 (E_RNA) where: Base-Base interactions energy: -348.949 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.933 local terms energy: -145.328862 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 3.093 (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: 136 Temperature: 1.050000 Total energy: -398.981454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.981454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.584651 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -103.198 Base-Backbone interact. energy: -1.913 local terms energy: -134.847358 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -353.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.357684 (E_RNA) where: Base-Base interactions energy: -240.724 where: short stacking energy: -103.488 Base-Backbone interact. energy: -2.346 local terms energy: -119.287952 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 8.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -343.452331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.452331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.388166 (E_RNA) where: Base-Base interactions energy: -224.507 where: short stacking energy: -96.502 Base-Backbone interact. energy: -1.011 local terms energy: -119.870202 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 1.936 (S_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: 136 Temperature: 1.200000 Total energy: -314.424298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.424298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.778355 (E_RNA) where: Base-Base interactions energy: -203.469 where: short stacking energy: -86.635 Base-Backbone interact. energy: 1.265 local terms energy: -115.574195 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -325.159842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.159842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.917210 (E_RNA) where: Base-Base interactions energy: -228.138 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.740 local terms energy: -98.039169 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -309.116939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.116939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.457018 (E_RNA) where: Base-Base interactions energy: -199.638 where: short stacking energy: -88.502 Base-Backbone interact. energy: -2.029 local terms energy: -107.790272 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -19.748 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -290.835352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.835352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.448977 (E_RNA) where: Base-Base interactions energy: -191.993 where: short stacking energy: -84.884 Base-Backbone interact. energy: -1.863 local terms energy: -104.592770 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -489.226054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.226054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542505 (E_RNA) where: Base-Base interactions energy: -357.146 where: short stacking energy: -120.788 Base-Backbone interact. energy: 1.438 local terms energy: -135.834841 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -498.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.698397 (E_RNA) where: Base-Base interactions energy: -339.854 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.835 local terms energy: -161.009719 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -440.355995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.355995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.699986 (E_RNA) where: Base-Base interactions energy: -302.942 where: short stacking energy: -122.420 Base-Backbone interact. energy: -1.046 local terms energy: -136.712192 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -26.661 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -411.602900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.817658 (E_RNA) where: Base-Base interactions energy: -279.238 where: short stacking energy: -120.560 Base-Backbone interact. energy: 0.187 local terms energy: -132.766864 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.859 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -366.586649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.586649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738470 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -106.543 Base-Backbone interact. energy: 6.289 local terms energy: -135.819892 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 4.152 (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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -352.288568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.288568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.900279 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -104.635 Base-Backbone interact. energy: 0.220 local terms energy: -123.936281 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -19.630 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -338.851778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.851778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.566089 (E_RNA) where: Base-Base interactions energy: -215.813 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.698 local terms energy: -126.055153 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -310.101068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.101068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.595558 (E_RNA) where: Base-Base interactions energy: -215.453 where: short stacking energy: -95.077 Base-Backbone interact. energy: -2.086 local terms energy: -98.057426 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -309.505011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.505011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.623057 (E_RNA) where: Base-Base interactions energy: -190.749 where: short stacking energy: -83.577 Base-Backbone interact. energy: -2.802 local terms energy: -119.072195 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -292.895714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.895714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.191603 (E_RNA) where: Base-Base interactions energy: -187.638 where: short stacking energy: -68.504 Base-Backbone interact. energy: -1.446 local terms energy: -107.106941 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -493.197655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.197655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.300078 (E_RNA) where: Base-Base interactions energy: -354.062 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.540 local terms energy: -140.698857 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -490.875056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.875056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352144 (E_RNA) where: Base-Base interactions energy: -354.827 where: short stacking energy: -126.741 Base-Backbone interact. energy: -0.731 local terms energy: -137.794773 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -413.439580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.439580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.665350 (E_RNA) where: Base-Base interactions energy: -274.688 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.394 local terms energy: -138.583563 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -32.046 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: 138 Temperature: 1.050000 Total energy: -439.826655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.826655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.311561 (E_RNA) where: Base-Base interactions energy: -302.822 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.570 local terms energy: -136.919954 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -369.655393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.655393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.698565 (E_RNA) where: Base-Base interactions energy: -246.862 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.775 local terms energy: -127.061838 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -348.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.963461 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -98.213 Base-Backbone interact. energy: -0.799 local terms energy: -120.741254 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -350.548031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.548031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.368829 (E_RNA) where: Base-Base interactions energy: -239.136 where: short stacking energy: -113.898 Base-Backbone interact. energy: -1.288 local terms energy: -118.944483 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 8.821 (S_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: 138 Temperature: 1.250000 Total energy: -327.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521319 (E_RNA) where: Base-Base interactions energy: -206.727 where: short stacking energy: -92.549 Base-Backbone interact. energy: -0.609 local terms energy: -126.185659 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -316.887067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.887067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.020392 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.744 local terms energy: -102.235374 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 5.133 (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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -282.573899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.543169 (E_RNA) where: Base-Base interactions energy: -175.209 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.695 local terms energy: -109.638912 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -499.266686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106743 (E_RNA) where: Base-Base interactions energy: -354.631 where: short stacking energy: -136.850 Base-Backbone interact. energy: 0.902 local terms energy: -148.378003 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -491.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249907 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -117.930 Base-Backbone interact. energy: 2.690 local terms energy: -141.995303 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -414.461995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.461995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.620139 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -121.067 Base-Backbone interact. energy: 0.858 local terms energy: -137.812387 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -421.443409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.443409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.771201 (E_RNA) where: Base-Base interactions energy: -301.842 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.557 local terms energy: -119.372152 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -29.422 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -356.038032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.038032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.097493 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -99.555 Base-Backbone interact. energy: -0.578 local terms energy: -131.058588 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -353.210658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.210658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.613411 (E_RNA) where: Base-Base interactions energy: -230.001 where: short stacking energy: -105.226 Base-Backbone interact. energy: -1.495 local terms energy: -126.117970 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -354.472427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.472427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.880468 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -97.457 Base-Backbone interact. energy: -1.096 local terms energy: -124.312427 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 3.408 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -322.003543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.729230 (E_RNA) where: Base-Base interactions energy: -210.753 where: short stacking energy: -80.107 Base-Backbone interact. energy: -0.804 local terms energy: -116.172500 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -309.153739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.153739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.615225 (E_RNA) where: Base-Base interactions energy: -191.759 where: short stacking energy: -76.460 Base-Backbone interact. energy: 0.354 local terms energy: -121.210677 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -305.777931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.777931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.361449 (E_RNA) where: Base-Base interactions energy: -188.648 where: short stacking energy: -80.868 Base-Backbone interact. energy: 0.676 local terms energy: -121.389633 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -503.082128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.082128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.112825 (E_RNA) where: Base-Base interactions energy: -365.447 where: short stacking energy: -142.023 Base-Backbone interact. energy: -0.607 local terms energy: -139.058813 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -468.131467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.131467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.893930 (E_RNA) where: Base-Base interactions energy: -338.365 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.087 local terms energy: -131.442333 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -456.374390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.374390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.370428 (E_RNA) where: Base-Base interactions energy: -323.610 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.562 local terms energy: -133.198525 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -391.723758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.723758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.890785 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.217 local terms energy: -123.161414 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -366.726799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.726799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801353 (E_RNA) where: Base-Base interactions energy: -231.678 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.390 local terms energy: -138.732753 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 4.075 (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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -352.960725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.960725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145449 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -104.411 Base-Backbone interact. energy: 1.177 local terms energy: -131.671671 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 6.185 (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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -329.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.099488 (E_RNA) where: Base-Base interactions energy: -220.931 where: short stacking energy: -101.546 Base-Backbone interact. energy: 1.330 local terms energy: -115.498513 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -312.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.180247 (E_RNA) where: Base-Base interactions energy: -211.606 where: short stacking energy: -87.690 Base-Backbone interact. energy: -1.107 local terms energy: -101.467105 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -297.291802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.291802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552773 (E_RNA) where: Base-Base interactions energy: -198.032 where: short stacking energy: -78.952 Base-Backbone interact. energy: -1.830 local terms energy: -100.690300 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -293.883462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.883462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.952396 (E_RNA) where: Base-Base interactions energy: -197.495 where: short stacking energy: -93.123 Base-Backbone interact. energy: 1.938 local terms energy: -103.395715 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 5.069 (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: 141 Temperature: 0.900000 Total energy: -498.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.903166 (E_RNA) where: Base-Base interactions energy: -345.080 where: short stacking energy: -139.244 Base-Backbone interact. energy: -1.342 local terms energy: -154.480328 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -497.338453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.338453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883221 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -127.202 Base-Backbone interact. energy: 0.943 local terms energy: -144.342381 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -452.193170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.649341 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -117.268 Base-Backbone interact. energy: -0.663 local terms energy: -136.569799 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -22.746 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: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -362.085126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.085126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.890984 (E_RNA) where: Base-Base interactions energy: -234.262 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.494 local terms energy: -135.134473 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -372.886949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.389924 (E_RNA) where: Base-Base interactions energy: -254.138 where: short stacking energy: -120.711 Base-Backbone interact. energy: 0.271 local terms energy: -125.522106 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -339.942915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.790789 (E_RNA) where: Base-Base interactions energy: -222.950 where: short stacking energy: -93.036 Base-Backbone interact. energy: 0.005 local terms energy: -117.845280 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -359.736048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.736048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091790 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -115.038 Base-Backbone interact. energy: -0.331 local terms energy: -133.663388 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -299.492287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.492287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457916 (E_RNA) where: Base-Base interactions energy: -200.469 where: short stacking energy: -84.190 Base-Backbone interact. energy: -0.538 local terms energy: -101.450440 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -302.400023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195887 (E_RNA) where: Base-Base interactions energy: -205.763 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.974 local terms energy: -97.458598 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -272.593113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.593113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.968571 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.610 local terms energy: -99.995912 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -491.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937054 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.371 local terms energy: -148.407756 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -484.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819122 (E_RNA) where: Base-Base interactions energy: -350.333 where: short stacking energy: -131.862 Base-Backbone interact. energy: -1.616 local terms energy: -135.870624 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -469.595502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.595502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.202392 (E_RNA) where: Base-Base interactions energy: -344.807 where: short stacking energy: -128.748 Base-Backbone interact. energy: 0.777 local terms energy: -126.171709 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -25.265 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: 142 Temperature: 1.050000 Total energy: -402.042420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.468343 (E_RNA) where: Base-Base interactions energy: -272.742 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.646 local terms energy: -135.079952 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -393.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.469557 (E_RNA) where: Base-Base interactions energy: -269.296 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.611 local terms energy: -126.563369 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -355.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293756 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.232 local terms energy: -129.900268 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -330.608767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.608767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088555 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -103.554 Base-Backbone interact. energy: -1.341 local terms energy: -108.890497 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 5.480 (S_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: 142 Temperature: 1.250000 Total energy: -323.954560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.954560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.361150 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -83.245 Base-Backbone interact. energy: -0.939 local terms energy: -114.039550 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -302.492064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029257 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -81.728 Base-Backbone interact. energy: -1.008 local terms energy: -105.172037 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -306.910186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.910186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194162 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -84.054 Base-Backbone interact. energy: -1.204 local terms energy: -108.137318 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -501.361747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.361747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002353 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -131.561 Base-Backbone interact. energy: -1.021 local terms energy: -155.782899 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -482.591215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.591215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979218 (E_RNA) where: Base-Base interactions energy: -352.404 where: short stacking energy: -119.053 Base-Backbone interact. energy: 2.396 local terms energy: -132.971943 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -475.551383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.551383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.097532 (E_RNA) where: Base-Base interactions energy: -344.605 where: short stacking energy: -135.201 Base-Backbone interact. energy: 2.149 local terms energy: -135.641180 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -384.521350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.521350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.218225 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -95.988 Base-Backbone interact. energy: -1.144 local terms energy: -136.513788 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -19.093 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -351.290796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.171168 (E_RNA) where: Base-Base interactions energy: -231.533 where: short stacking energy: -100.415 Base-Backbone interact. energy: -0.897 local terms energy: -125.741304 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -356.440897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.440897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.955915 (E_RNA) where: Base-Base interactions energy: -250.709 where: short stacking energy: -108.982 Base-Backbone interact. energy: 5.080 local terms energy: -111.327231 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -18.374 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: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -336.228303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.534161 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -88.456 Base-Backbone interact. energy: -2.129 local terms energy: -112.755109 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -332.703098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.703098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.046216 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.743 local terms energy: -95.665943 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -296.328947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.328947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194487 (E_RNA) where: Base-Base interactions energy: -187.402 where: short stacking energy: -83.151 Base-Backbone interact. energy: -2.383 local terms energy: -107.409249 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -319.633286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.633286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.041099 (E_RNA) where: Base-Base interactions energy: -214.522 where: short stacking energy: -90.290 Base-Backbone interact. energy: 0.533 local terms energy: -108.052036 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -496.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.048143 (E_RNA) where: Base-Base interactions energy: -356.996 where: short stacking energy: -134.523 Base-Backbone interact. energy: 2.330 local terms energy: -142.382133 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -32.884 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -471.399895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.399895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.908184 (E_RNA) where: Base-Base interactions energy: -318.662 where: short stacking energy: -129.868 Base-Backbone interact. energy: -0.292 local terms energy: -154.954541 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -473.273032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.382054 (E_RNA) where: Base-Base interactions energy: -320.743 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.162 local terms energy: -154.476516 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -396.339791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.474451 (E_RNA) where: Base-Base interactions energy: -261.930 where: short stacking energy: -120.340 Base-Backbone interact. energy: -1.183 local terms energy: -133.361689 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -29.272 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -358.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.933574 (E_RNA) where: Base-Base interactions energy: -239.576 where: short stacking energy: -101.840 Base-Backbone interact. energy: -1.568 local terms energy: -117.789289 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -369.769412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491783 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -114.184 Base-Backbone interact. energy: -1.321 local terms energy: -130.696898 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -347.997251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.997251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.094336 (E_RNA) where: Base-Base interactions energy: -232.837 where: short stacking energy: -107.518 Base-Backbone interact. energy: 0.402 local terms energy: -116.659275 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -313.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.682997 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.503 local terms energy: -105.667131 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -322.933865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.933865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981933 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.379 local terms energy: -115.086879 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 4.048 (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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -289.479852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.479852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.408630 (E_RNA) where: Base-Base interactions energy: -186.548 where: short stacking energy: -96.405 Base-Backbone interact. energy: -1.996 local terms energy: -108.864751 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -15.819 Dist. restrs. and SS energy: 7.929 (S_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: 145 Temperature: 0.900000 Total energy: -463.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177490 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -121.564 Base-Backbone interact. energy: -1.039 local terms energy: -144.819027 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -491.416197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.416197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834659 (E_RNA) where: Base-Base interactions energy: -349.135 where: short stacking energy: -140.021 Base-Backbone interact. energy: 0.875 local terms energy: -145.574444 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -472.601698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.601698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.708292 (E_RNA) where: Base-Base interactions energy: -328.764 where: short stacking energy: -129.620 Base-Backbone interact. energy: -0.712 local terms energy: -146.232672 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 3.107 (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: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -401.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.519423 (E_RNA) where: Base-Base interactions energy: -272.773 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.872 local terms energy: -127.874762 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -27.612 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: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -366.019116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.340956 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -99.686 Base-Backbone interact. energy: 1.504 local terms energy: -130.872370 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -359.712567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.712567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.859545 (E_RNA) where: Base-Base interactions energy: -240.415 where: short stacking energy: -99.344 Base-Backbone interact. energy: 6.666 local terms energy: -126.109671 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -340.234590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.234590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102141 (E_RNA) where: Base-Base interactions energy: -227.568 where: short stacking energy: -101.608 Base-Backbone interact. energy: 1.142 local terms energy: -119.676018 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -331.034949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.034949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.761813 (E_RNA) where: Base-Base interactions energy: -219.351 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.538 local terms energy: -111.873075 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -302.028959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167870 (E_RNA) where: Base-Base interactions energy: -207.360 where: short stacking energy: -74.746 Base-Backbone interact. energy: 0.304 local terms energy: -97.112204 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -298.672528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.672528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938862 (E_RNA) where: Base-Base interactions energy: -197.302 where: short stacking energy: -76.557 Base-Backbone interact. energy: -1.128 local terms energy: -105.509119 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -494.645716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.903085 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -139.057 Base-Backbone interact. energy: 1.556 local terms energy: -144.749254 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -459.679868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.679868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.430178 (E_RNA) where: Base-Base interactions energy: -325.461 where: short stacking energy: -112.212 Base-Backbone interact. energy: -1.864 local terms energy: -133.105809 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -478.091341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.091341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.676660 (E_RNA) where: Base-Base interactions energy: -326.635 where: short stacking energy: -135.693 Base-Backbone interact. energy: -1.978 local terms energy: -152.063720 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -384.756416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.756416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.300308 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -112.532 Base-Backbone interact. energy: -0.269 local terms energy: -128.200848 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -382.072760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763089 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -112.372 Base-Backbone interact. energy: 6.871 local terms energy: -122.749475 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -367.647135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.647135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.791584 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -105.799 Base-Backbone interact. energy: 1.704 local terms energy: -123.587384 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -345.809721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.461902 (E_RNA) where: Base-Base interactions energy: -231.426 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.169 local terms energy: -121.867667 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -338.231536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.231536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.036407 (E_RNA) where: Base-Base interactions energy: -209.327 where: short stacking energy: -89.730 Base-Backbone interact. energy: 0.890 local terms energy: -130.599462 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -296.932711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.932711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.251739 (E_RNA) where: Base-Base interactions energy: -194.779 where: short stacking energy: -79.305 Base-Backbone interact. energy: 0.336 local terms energy: -107.808963 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -295.503703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.503703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.835736 (E_RNA) where: Base-Base interactions energy: -198.814 where: short stacking energy: -77.796 Base-Backbone interact. energy: -1.427 local terms energy: -97.594389 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -493.372930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.372930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.211721 (E_RNA) where: Base-Base interactions energy: -354.245 where: short stacking energy: -156.208 Base-Backbone interact. energy: 1.764 local terms energy: -143.729945 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.839 (S_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: 147 Temperature: 0.950000 Total energy: -459.708498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.708498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.516418 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.083 local terms energy: -140.082760 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -444.339066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.339066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.985439 (E_RNA) where: Base-Base interactions energy: -304.290 where: short stacking energy: -118.517 Base-Backbone interact. energy: -1.401 local terms energy: -139.295142 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -28.325 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: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -386.929799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.929799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.281115 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.911 local terms energy: -121.875306 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -361.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.027541 (E_RNA) where: Base-Base interactions energy: -235.017 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.809 local terms energy: -131.201707 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -341.416461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.416461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.459907 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.365 local terms energy: -112.870982 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -353.391478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.391478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452958 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.462 local terms energy: -127.140957 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -298.258740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.258740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.767123 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.741 local terms energy: -103.605655 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -328.590926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.590926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415470 (E_RNA) where: Base-Base interactions energy: -208.956 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.224 local terms energy: -120.234518 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -305.764839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.764839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.589709 (E_RNA) where: Base-Base interactions energy: -195.430 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.962 local terms energy: -114.198181 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -496.117186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.117186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.340001 (E_RNA) where: Base-Base interactions energy: -356.518 where: short stacking energy: -142.089 Base-Backbone interact. energy: 3.126 local terms energy: -142.947782 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -37.506 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -478.640172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853247 (E_RNA) where: Base-Base interactions energy: -323.753 where: short stacking energy: -129.260 Base-Backbone interact. energy: -0.980 local terms energy: -156.120596 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -445.281974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.281974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.696952 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -123.786 Base-Backbone interact. energy: 1.292 local terms energy: -137.827306 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -30.053 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: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -382.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.283830 (E_RNA) where: Base-Base interactions energy: -248.500 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.408 local terms energy: -138.375360 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -363.779962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.779962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.559982 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -104.392 Base-Backbone interact. energy: -1.356 local terms energy: -125.840600 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -375.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.572870 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -116.173 Base-Backbone interact. energy: 0.821 local terms energy: -132.077086 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -300.089305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.089305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.298759 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -94.538 Base-Backbone interact. energy: 1.590 local terms energy: -108.565437 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 5.209 (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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -329.049050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.049050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.741633 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -99.871 Base-Backbone interact. energy: 0.703 local terms energy: -101.084143 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -317.479819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.479819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.386300 (E_RNA) where: Base-Base interactions energy: -215.446 where: short stacking energy: -88.546 Base-Backbone interact. energy: 9.912 local terms energy: -116.852333 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -317.586281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.586281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.496443 (E_RNA) where: Base-Base interactions energy: -218.537 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.509 local terms energy: -100.450137 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -501.307341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.307341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239995 (E_RNA) where: Base-Base interactions energy: -351.022 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.374 local terms energy: -150.843795 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -479.945978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.945978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618742 (E_RNA) where: Base-Base interactions energy: -337.498 where: short stacking energy: -141.549 Base-Backbone interact. energy: 1.430 local terms energy: -144.550620 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -459.155904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.155904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767437 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -122.770 Base-Backbone interact. energy: 0.247 local terms energy: -136.860533 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -386.604727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.523194 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -96.405 Base-Backbone interact. energy: -1.312 local terms energy: -133.075414 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -348.936260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.936260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.700143 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -110.987 Base-Backbone interact. energy: -1.368 local terms energy: -117.619147 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -367.064633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.064633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.685736 (E_RNA) where: Base-Base interactions energy: -245.976 where: short stacking energy: -103.660 Base-Backbone interact. energy: -1.189 local terms energy: -127.520959 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -321.770231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.770231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608792 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.424 local terms energy: -120.504940 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -348.339816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.339816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.666050 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -98.437 Base-Backbone interact. energy: 0.658 local terms energy: -121.278920 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -296.152502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.152502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.589400 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -86.734 Base-Backbone interact. energy: -3.066 local terms energy: -99.388746 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 3.437 (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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -307.751228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.751228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.149514 (E_RNA) where: Base-Base interactions energy: -216.051 where: short stacking energy: -90.074 Base-Backbone interact. energy: -0.784 local terms energy: -97.314658 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -507.599537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.985661 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -145.604 Base-Backbone interact. energy: 0.478 local terms energy: -144.146236 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -35.801 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -480.812800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.812800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.012833 (E_RNA) where: Base-Base interactions energy: -329.578 where: short stacking energy: -140.594 Base-Backbone interact. energy: -2.802 local terms energy: -148.632303 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -31.588 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -451.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335960 (E_RNA) where: Base-Base interactions energy: -312.077 where: short stacking energy: -123.617 Base-Backbone interact. energy: -1.792 local terms energy: -140.466937 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -391.643229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.643229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.483856 (E_RNA) where: Base-Base interactions energy: -258.064 where: short stacking energy: -109.717 Base-Backbone interact. energy: -0.234 local terms energy: -137.185437 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -393.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.842535 (E_RNA) where: Base-Base interactions energy: -264.884 where: short stacking energy: -112.952 Base-Backbone interact. energy: -0.996 local terms energy: -134.962653 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 6.969 (S_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: 150 Temperature: 1.150000 Total energy: -357.614286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.614286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.756923 (E_RNA) where: Base-Base interactions energy: -234.131 where: short stacking energy: -100.992 Base-Backbone interact. energy: -0.477 local terms energy: -127.149009 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -323.793845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.793845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.954501 (E_RNA) where: Base-Base interactions energy: -227.164 where: short stacking energy: -82.103 Base-Backbone interact. energy: 5.270 local terms energy: -107.060226 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -310.822220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.822220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.130167 (E_RNA) where: Base-Base interactions energy: -199.000 where: short stacking energy: -87.947 Base-Backbone interact. energy: 0.536 local terms energy: -114.665647 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -292.554464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.554464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.840498 (E_RNA) where: Base-Base interactions energy: -181.815 where: short stacking energy: -79.624 Base-Backbone interact. energy: -1.111 local terms energy: -115.914513 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 6.286 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -329.260253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.196352 (E_RNA) where: Base-Base interactions energy: -216.716 where: short stacking energy: -100.580 Base-Backbone interact. energy: -1.260 local terms energy: -120.220468 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -498.859953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.859953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.375320 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -146.479 Base-Backbone interact. energy: -0.343 local terms energy: -146.864589 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -36.549 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -484.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.003910 (E_RNA) where: Base-Base interactions energy: -341.211 where: short stacking energy: -134.558 Base-Backbone interact. energy: 0.748 local terms energy: -144.540657 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -26.813 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -440.906363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.400048 (E_RNA) where: Base-Base interactions energy: -315.864 where: short stacking energy: -120.728 Base-Backbone interact. energy: 2.507 local terms energy: -130.042956 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -390.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.211869 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -109.993 Base-Backbone interact. energy: -1.209 local terms energy: -132.294628 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -358.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609470 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.414 local terms energy: -119.518861 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -348.671891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.671891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.378078 (E_RNA) where: Base-Base interactions energy: -234.198 where: short stacking energy: -100.540 Base-Backbone interact. energy: 5.878 local terms energy: -122.057934 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -323.608979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.608979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.609002 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.699 local terms energy: -116.813334 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -316.889460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.889460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.103116 (E_RNA) where: Base-Base interactions energy: -210.612 where: short stacking energy: -90.140 Base-Backbone interact. energy: 0.237 local terms energy: -109.728037 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -309.641899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.641899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.645912 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -75.959 Base-Backbone interact. energy: -2.355 local terms energy: -106.396630 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 2.004 (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: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -311.213670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.213670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158680 (E_RNA) where: Base-Base interactions energy: -212.006 where: short stacking energy: -90.411 Base-Backbone interact. energy: -1.249 local terms energy: -102.902811 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -498.915565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.915565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.237409 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -141.273 Base-Backbone interact. energy: 0.455 local terms energy: -148.091432 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.404 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -477.681079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.681079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949297 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -119.725 Base-Backbone interact. energy: -4.818 local terms energy: -138.682689 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -29.680 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -474.967278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.967278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.270132 (E_RNA) where: Base-Base interactions energy: -333.012 where: short stacking energy: -129.174 Base-Backbone interact. energy: 1.405 local terms energy: -145.663522 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -388.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.238505 (E_RNA) where: Base-Base interactions energy: -265.335 where: short stacking energy: -107.140 Base-Backbone interact. energy: -1.094 local terms energy: -127.809433 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -23.049 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -374.586220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.586220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.129432 (E_RNA) where: Base-Base interactions energy: -258.560 where: short stacking energy: -116.171 Base-Backbone interact. energy: -1.375 local terms energy: -121.194341 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -366.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.809716 (E_RNA) where: Base-Base interactions energy: -241.048 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.004 local terms energy: -126.757397 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -351.010190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033613 (E_RNA) where: Base-Base interactions energy: -236.865 where: short stacking energy: -105.392 Base-Backbone interact. energy: 1.323 local terms energy: -118.491137 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 3.023 (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: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -303.592367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.592367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.395302 (E_RNA) where: Base-Base interactions energy: -201.654 where: short stacking energy: -82.575 Base-Backbone interact. energy: 0.784 local terms energy: -104.525855 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -313.902181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.902181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.216839 (E_RNA) where: Base-Base interactions energy: -197.476 where: short stacking energy: -88.643 Base-Backbone interact. energy: -1.987 local terms energy: -118.754153 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -312.403999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.403999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.448756 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -92.849 Base-Backbone interact. energy: -0.729 local terms energy: -112.878111 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 8.045 (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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -506.749412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.991803 (E_RNA) where: Base-Base interactions energy: -348.236 where: short stacking energy: -147.476 Base-Backbone interact. energy: -2.329 local terms energy: -156.427363 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -483.872317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.872317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676587 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -133.186 Base-Backbone interact. energy: 0.559 local terms energy: -140.087519 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 2.804 (S_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: 153 Temperature: 1.000000 Total energy: -472.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.149396 (E_RNA) where: Base-Base interactions energy: -346.817 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.638 local terms energy: -125.694301 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -377.751363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.751363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899601 (E_RNA) where: Base-Base interactions energy: -248.789 where: short stacking energy: -122.555 Base-Backbone interact. energy: -2.142 local terms energy: -130.969001 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 4.148 (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: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -362.037571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.037571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.477795 (E_RNA) where: Base-Base interactions energy: -235.278 where: short stacking energy: -104.793 Base-Backbone interact. energy: 0.414 local terms energy: -130.614221 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 3.440 (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: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -365.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199442 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -114.815 Base-Backbone interact. energy: 0.032 local terms energy: -115.979371 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -347.751852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.751852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.878443 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -97.893 Base-Backbone interact. energy: -1.036 local terms energy: -110.353007 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 4.127 (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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -346.286044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.286044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428639 (E_RNA) where: Base-Base interactions energy: -221.933 where: short stacking energy: -92.797 Base-Backbone interact. energy: -1.293 local terms energy: -125.202841 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 2.143 (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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -300.943167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.943167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.093688 (E_RNA) where: Base-Base interactions energy: -210.484 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.138 local terms energy: -92.471844 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 2.151 (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: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -295.725266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.725266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.912333 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -83.463 Base-Backbone interact. energy: -1.731 local terms energy: -109.102147 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -512.947969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.947969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.199353 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -146.744 Base-Backbone interact. energy: -1.367 local terms energy: -142.946744 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -492.569048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.569048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.761832 (E_RNA) where: Base-Base interactions energy: -355.721 where: short stacking energy: -143.092 Base-Backbone interact. energy: 2.410 local terms energy: -141.451563 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -450.488456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.488456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.963612 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -109.218 Base-Backbone interact. energy: 1.355 local terms energy: -136.061811 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -386.025371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.025371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971018 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -121.953 Base-Backbone interact. energy: -1.040 local terms energy: -133.789645 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -358.256478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.256478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.159784 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.765 local terms energy: -132.070826 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -351.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.684010 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.028 local terms energy: -123.394778 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -365.194097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.711766 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -92.834 Base-Backbone interact. energy: -1.473 local terms energy: -121.332957 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -24.497 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -322.123714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.384643 (E_RNA) where: Base-Base interactions energy: -205.277 where: short stacking energy: -78.988 Base-Backbone interact. energy: -1.320 local terms energy: -120.787088 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -296.120574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.120574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.116013 (E_RNA) where: Base-Base interactions energy: -198.905 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.784 local terms energy: -100.426859 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -289.384396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.384396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.361228 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.883 local terms energy: -89.960237 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 6.977 (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: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -506.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.865558 (E_RNA) where: Base-Base interactions energy: -350.024 where: short stacking energy: -142.456 Base-Backbone interact. energy: 1.135 local terms energy: -157.976177 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -486.336530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.727155 (E_RNA) where: Base-Base interactions energy: -348.117 where: short stacking energy: -137.414 Base-Backbone interact. energy: -0.330 local terms energy: -140.279992 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 2.391 (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: 155 Temperature: 1.000000 Total energy: -452.512721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.512721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817722 (E_RNA) where: Base-Base interactions energy: -326.155 where: short stacking energy: -126.763 Base-Backbone interact. energy: 0.327 local terms energy: -126.989809 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -374.512610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.512610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.755250 (E_RNA) where: Base-Base interactions energy: -248.620 where: short stacking energy: -110.870 Base-Backbone interact. energy: -1.250 local terms energy: -128.884964 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -357.492712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.492712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.058988 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.597 local terms energy: -115.363157 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -357.268441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.268441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004339 (E_RNA) where: Base-Base interactions energy: -234.856 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.644 local terms energy: -128.504481 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 6.736 (S_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: 155 Temperature: 1.200000 Total energy: -319.006531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.006531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.838241 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -94.117 Base-Backbone interact. energy: 1.852 local terms energy: -122.979393 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -329.050505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.050505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.177029 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -82.638 Base-Backbone interact. energy: -0.547 local terms energy: -134.141249 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 6.127 (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: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -306.255491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.255491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.063116 (E_RNA) where: Base-Base interactions energy: -183.972 where: short stacking energy: -78.546 Base-Backbone interact. energy: -1.312 local terms energy: -122.778883 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -298.654876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.718839 (E_RNA) where: Base-Base interactions energy: -210.340 where: short stacking energy: -83.240 Base-Backbone interact. energy: -1.172 local terms energy: -93.206905 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -509.008205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.936484 (E_RNA) where: Base-Base interactions energy: -359.320 where: short stacking energy: -131.450 Base-Backbone interact. energy: -0.537 local terms energy: -152.079611 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -479.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.840120 (E_RNA) where: Base-Base interactions energy: -344.933 where: short stacking energy: -126.560 Base-Backbone interact. energy: -1.043 local terms energy: -134.864257 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -461.448953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.448953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.820827 (E_RNA) where: Base-Base interactions energy: -335.176 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.205 local terms energy: -126.440046 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -31.640 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -395.937350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.475594 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -138.732 Base-Backbone interact. energy: -1.260 local terms energy: -131.452615 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -376.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.011044 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -106.615 Base-Backbone interact. energy: -1.137 local terms energy: -115.165827 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -23.504 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -351.173333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.607026 (E_RNA) where: Base-Base interactions energy: -238.558 where: short stacking energy: -106.094 Base-Backbone interact. energy: 1.403 local terms energy: -114.452094 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -22.897 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -338.846917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.846917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.150946 (E_RNA) where: Base-Base interactions energy: -223.522 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.217 local terms energy: -119.411810 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -331.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.357920 (E_RNA) where: Base-Base interactions energy: -210.151 where: short stacking energy: -93.933 Base-Backbone interact. energy: 0.679 local terms energy: -126.886086 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -325.183579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.972399 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -84.691 Base-Backbone interact. energy: -1.681 local terms energy: -123.747919 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -290.347019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.347019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.408746 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.983 local terms energy: -93.492426 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 6.062 (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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -487.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.853577 (E_RNA) where: Base-Base interactions energy: -349.942 where: short stacking energy: -134.704 Base-Backbone interact. energy: 0.536 local terms energy: -140.447312 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -475.321499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.913054 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -134.092 Base-Backbone interact. energy: -1.242 local terms energy: -125.334482 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -25.612 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: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -466.657770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.657770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.314161 (E_RNA) where: Base-Base interactions energy: -328.894 where: short stacking energy: -131.236 Base-Backbone interact. energy: -1.069 local terms energy: -139.350533 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -415.561139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.561139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.573319 (E_RNA) where: Base-Base interactions energy: -276.119 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.458 local terms energy: -142.996970 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 4.012 (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: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -384.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075995 (E_RNA) where: Base-Base interactions energy: -263.072 where: short stacking energy: -112.363 Base-Backbone interact. energy: -1.034 local terms energy: -123.970116 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -390.044369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.044369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.959760 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -122.463 Base-Backbone interact. energy: 0.617 local terms energy: -133.102817 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -356.133749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.133749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322327 (E_RNA) where: Base-Base interactions energy: -235.624 where: short stacking energy: -105.109 Base-Backbone interact. energy: -1.484 local terms energy: -119.214752 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -25.707 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -310.587641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.587641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.015750 (E_RNA) where: Base-Base interactions energy: -204.257 where: short stacking energy: -70.316 Base-Backbone interact. energy: -1.654 local terms energy: -111.104659 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -327.741027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.741027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.641423 (E_RNA) where: Base-Base interactions energy: -227.825 where: short stacking energy: -105.809 Base-Backbone interact. energy: 3.366 local terms energy: -114.182532 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 10.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -298.083159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.083159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.954762 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -90.391 Base-Backbone interact. energy: -1.670 local terms energy: -90.246138 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -482.211084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.211084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.284688 (E_RNA) where: Base-Base interactions energy: -341.460 where: short stacking energy: -133.053 Base-Backbone interact. energy: -2.180 local terms energy: -138.645182 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -28.486 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -509.059344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847653 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -141.938 Base-Backbone interact. energy: 0.013 local terms energy: -161.813680 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -476.182131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.182131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975145 (E_RNA) where: Base-Base interactions energy: -325.554 where: short stacking energy: -122.585 Base-Backbone interact. energy: 1.297 local terms energy: -155.717553 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -414.649098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.649098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.666073 (E_RNA) where: Base-Base interactions energy: -280.312 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.081 local terms energy: -139.272317 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -389.608173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.608173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.319785 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -99.867 Base-Backbone interact. energy: 0.262 local terms energy: -136.719010 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -371.470344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.470344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.614630 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -97.035 Base-Backbone interact. energy: -2.582 local terms energy: -129.973707 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -320.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.493659 (E_RNA) where: Base-Base interactions energy: -201.365 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.551 local terms energy: -119.578060 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -327.163187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.163187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.463807 (E_RNA) where: Base-Base interactions energy: -210.215 where: short stacking energy: -102.563 Base-Backbone interact. energy: -1.091 local terms energy: -120.158051 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -307.371317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.671359 (E_RNA) where: Base-Base interactions energy: -205.742 where: short stacking energy: -85.027 Base-Backbone interact. energy: 0.136 local terms energy: -109.065250 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -16.735 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -293.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.330695 (E_RNA) where: Base-Base interactions energy: -210.770 where: short stacking energy: -85.768 Base-Backbone interact. energy: -1.684 local terms energy: -87.876460 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 6.918 (S_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: 159 Temperature: 0.900000 Total energy: -476.175788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.536353 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -126.528 Base-Backbone interact. energy: 0.409 local terms energy: -140.807751 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.298 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -492.777194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159753 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -136.214 Base-Backbone interact. energy: 1.790 local terms energy: -145.657895 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -465.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.056308 (E_RNA) where: Base-Base interactions energy: -326.763 where: short stacking energy: -129.563 Base-Backbone interact. energy: 0.854 local terms energy: -142.148136 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -411.520803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.520803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.120120 (E_RNA) where: Base-Base interactions energy: -295.120 where: short stacking energy: -103.225 Base-Backbone interact. energy: -2.256 local terms energy: -118.743979 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -344.185551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.185551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802114 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -104.119 Base-Backbone interact. energy: -1.253 local terms energy: -115.205874 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -361.856181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.856181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741038 (E_RNA) where: Base-Base interactions energy: -254.048 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.232 local terms energy: -116.461506 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -333.541623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.541623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.535565 (E_RNA) where: Base-Base interactions energy: -222.641 where: short stacking energy: -93.507 Base-Backbone interact. energy: -0.467 local terms energy: -118.428038 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -329.090232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.414936 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -86.986 Base-Backbone interact. energy: -2.516 local terms energy: -110.954245 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -292.948663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.948663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.807918 (E_RNA) where: Base-Base interactions energy: -195.840 where: short stacking energy: -81.522 Base-Backbone interact. energy: -0.880 local terms energy: -103.087791 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -287.796058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.920967 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -85.662 Base-Backbone interact. energy: -0.112 local terms energy: -86.836944 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -14.745 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: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -492.684165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.684165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727010 (E_RNA) where: Base-Base interactions energy: -355.057 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.790 local terms energy: -140.880641 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -470.872574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.872574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264155 (E_RNA) where: Base-Base interactions energy: -334.966 where: short stacking energy: -121.391 Base-Backbone interact. energy: -2.256 local terms energy: -134.042379 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -28.102 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: 160 Temperature: 1.000000 Total energy: -494.201102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.995384 (E_RNA) where: Base-Base interactions energy: -346.567 where: short stacking energy: -142.515 Base-Backbone interact. energy: 0.407 local terms energy: -150.835366 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -400.728970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.728970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.712799 (E_RNA) where: Base-Base interactions energy: -277.899 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.654 local terms energy: -128.159251 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -369.265363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.265363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.005715 (E_RNA) where: Base-Base interactions energy: -244.469 where: short stacking energy: -107.343 Base-Backbone interact. energy: 3.167 local terms energy: -130.704129 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 2.740 (S_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: -359.452119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.358071 (E_RNA) where: Base-Base interactions energy: -239.747 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.758 local terms energy: -126.853247 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -353.061488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.061488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033659 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -102.207 Base-Backbone interact. energy: 2.269 local terms energy: -116.655269 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -306.607618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.607618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.047302 (E_RNA) where: Base-Base interactions energy: -205.920 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.472 local terms energy: -109.655208 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 9.440 (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: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -288.941385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.941385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825125 (E_RNA) where: Base-Base interactions energy: -187.095 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.644 local terms energy: -111.086881 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -301.799828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207240 (E_RNA) where: Base-Base interactions energy: -201.571 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.668 local terms energy: -100.968085 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -506.237237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.237237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.823808 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -140.992 Base-Backbone interact. energy: 2.982 local terms energy: -149.017170 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -481.873962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.873962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.262805 (E_RNA) where: Base-Base interactions energy: -339.964 where: short stacking energy: -132.980 Base-Backbone interact. energy: 0.084 local terms energy: -144.382280 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.389 (S_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: 161 Temperature: 1.000000 Total energy: -435.572305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.572305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.192704 (E_RNA) where: Base-Base interactions energy: -295.567 where: short stacking energy: -118.947 Base-Backbone interact. energy: 4.180 local terms energy: -144.806001 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -28.990 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: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -412.564237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.564237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.021187 (E_RNA) where: Base-Base interactions energy: -277.435 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.313 local terms energy: -138.273213 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -385.060005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.060005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.750424 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -100.874 Base-Backbone interact. energy: -1.562 local terms energy: -135.778626 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -353.287681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.287681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.136855 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -98.063 Base-Backbone interact. energy: -1.297 local terms energy: -127.732766 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -356.829968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.582941 (E_RNA) where: Base-Base interactions energy: -244.461 where: short stacking energy: -107.393 Base-Backbone interact. energy: 0.956 local terms energy: -114.078772 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -301.115108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.115108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.666147 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -90.145 Base-Backbone interact. energy: 1.941 local terms energy: -108.564519 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -306.740419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.740419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.505192 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -88.432 Base-Backbone interact. energy: -0.532 local terms energy: -109.058014 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -286.026358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483973 (E_RNA) where: Base-Base interactions energy: -186.219 where: short stacking energy: -72.234 Base-Backbone interact. energy: -1.248 local terms energy: -105.017539 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -496.972602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.016604 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -143.775 Base-Backbone interact. energy: -0.341 local terms energy: -150.036969 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -475.503832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.503832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.666037 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -130.280 Base-Backbone interact. energy: -0.953 local terms energy: -139.490218 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 3.162 (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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -407.699714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.699714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.267153 (E_RNA) where: Base-Base interactions energy: -289.021 where: short stacking energy: -116.398 Base-Backbone interact. energy: 2.740 local terms energy: -127.986246 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -417.296589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.296589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.889910 (E_RNA) where: Base-Base interactions energy: -295.688 where: short stacking energy: -101.664 Base-Backbone interact. energy: -1.059 local terms energy: -121.143010 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.150 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -382.208132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215322 (E_RNA) where: Base-Base interactions energy: -250.230 where: short stacking energy: -122.486 Base-Backbone interact. energy: -1.543 local terms energy: -135.442780 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -27.962 Dist. restrs. and SS energy: 5.007 (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: 162 Temperature: 1.150000 Total energy: -363.645352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.645352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825189 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -96.653 Base-Backbone interact. energy: 1.016 local terms energy: -116.974902 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 4.180 (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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -361.773384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.773384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.836856 (E_RNA) where: Base-Base interactions energy: -241.499 where: short stacking energy: -109.829 Base-Backbone interact. energy: 1.979 local terms energy: -123.317509 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -315.125303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.125303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.392228 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -83.763 Base-Backbone interact. energy: -2.423 local terms energy: -105.601586 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -313.125732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.125732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.804471 (E_RNA) where: Base-Base interactions energy: -211.307 where: short stacking energy: -90.572 Base-Backbone interact. energy: -1.177 local terms energy: -110.320153 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -284.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.983398 (E_RNA) where: Base-Base interactions energy: -191.685 where: short stacking energy: -77.801 Base-Backbone interact. energy: -1.657 local terms energy: -100.640778 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -496.784616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.784616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052744 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.925 local terms energy: -142.577351 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -474.129251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.129251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.458245 (E_RNA) where: Base-Base interactions energy: -334.396 where: short stacking energy: -128.314 Base-Backbone interact. energy: 0.271 local terms energy: -142.334075 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -400.968717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.353253 (E_RNA) where: Base-Base interactions energy: -265.267 where: short stacking energy: -111.736 Base-Backbone interact. energy: -1.793 local terms energy: -142.292409 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 8.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -431.504581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.504581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795940 (E_RNA) where: Base-Base interactions energy: -294.946 where: short stacking energy: -122.724 Base-Backbone interact. energy: 0.983 local terms energy: -137.833424 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -392.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151410 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -113.321 Base-Backbone interact. energy: -1.566 local terms energy: -140.361153 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 4.910 (S_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: 163 Temperature: 1.150000 Total energy: -359.171561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.171561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.465264 (E_RNA) where: Base-Base interactions energy: -228.535 where: short stacking energy: -90.950 Base-Backbone interact. energy: 3.325 local terms energy: -134.254562 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -25.995 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -365.497118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.497118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.199255 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -100.497 Base-Backbone interact. energy: -1.989 local terms energy: -119.981953 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -324.600432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.600432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.426157 (E_RNA) where: Base-Base interactions energy: -216.146 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.456 local terms energy: -110.824175 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -310.469674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.469674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311174 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -91.159 Base-Backbone interact. energy: 0.361 local terms energy: -102.831474 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -297.193866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.193866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.186414 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -80.398 Base-Backbone interact. energy: -0.312 local terms energy: -103.974858 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -496.116583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.116583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.110186 (E_RNA) where: Base-Base interactions energy: -343.111 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.923 local terms energy: -155.076336 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -488.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.093793 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -134.979 Base-Backbone interact. energy: -0.553 local terms energy: -151.197852 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 1.707 (S_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: 164 Temperature: 1.000000 Total energy: -431.241981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.241981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.722431 (E_RNA) where: Base-Base interactions energy: -295.763 where: short stacking energy: -115.648 Base-Backbone interact. energy: 4.424 local terms energy: -140.383017 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -27.604 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -402.817548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.817548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.264394 (E_RNA) where: Base-Base interactions energy: -272.003 where: short stacking energy: -110.766 Base-Backbone interact. energy: -2.542 local terms energy: -135.719993 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -366.387112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.387112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589828 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -108.208 Base-Backbone interact. energy: -1.652 local terms energy: -112.749616 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -25.426 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -369.980592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.980592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.309147 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -113.884 Base-Backbone interact. energy: -1.802 local terms energy: -120.115267 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -318.385169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.385169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005638 (E_RNA) where: Base-Base interactions energy: -207.631 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.025 local terms energy: -116.350373 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -340.555326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.555326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.057628 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -90.609 Base-Backbone interact. energy: -3.312 local terms energy: -117.527968 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -336.522665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.522665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.083333 (E_RNA) where: Base-Base interactions energy: -229.434 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.712 local terms energy: -111.937800 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -284.383150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.383150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.406243 (E_RNA) where: Base-Base interactions energy: -181.245 where: short stacking energy: -79.460 Base-Backbone interact. energy: -1.156 local terms energy: -105.005588 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 3.023 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -508.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621455 (E_RNA) where: Base-Base interactions energy: -366.511 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.358 local terms energy: -145.752519 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -491.770086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.541479 (E_RNA) where: Base-Base interactions energy: -347.690 where: short stacking energy: -133.172 Base-Backbone interact. energy: -0.530 local terms energy: -145.321453 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -428.455282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.455282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.515906 (E_RNA) where: Base-Base interactions energy: -296.798 where: short stacking energy: -123.480 Base-Backbone interact. energy: -0.165 local terms energy: -131.553107 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -390.044825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.044825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.426739 (E_RNA) where: Base-Base interactions energy: -251.396 where: short stacking energy: -112.481 Base-Backbone interact. energy: 0.522 local terms energy: -139.552778 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -30.623 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -398.312034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.839557 (E_RNA) where: Base-Base interactions energy: -264.257 where: short stacking energy: -117.546 Base-Backbone interact. energy: -2.033 local terms energy: -138.549661 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -351.235885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.235885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.053247 (E_RNA) where: Base-Base interactions energy: -235.858 where: short stacking energy: -108.928 Base-Backbone interact. energy: -0.760 local terms energy: -118.435104 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -363.496717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.118340 (E_RNA) where: Base-Base interactions energy: -240.402 where: short stacking energy: -96.173 Base-Backbone interact. energy: -1.549 local terms energy: -130.167982 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -334.381182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.381182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.955107 (E_RNA) where: Base-Base interactions energy: -225.884 where: short stacking energy: -101.997 Base-Backbone interact. energy: -0.833 local terms energy: -110.237918 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -279.264683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.264683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.514618 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -81.508 Base-Backbone interact. energy: -1.168 local terms energy: -84.062361 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -305.942622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.942622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.994772 (E_RNA) where: Base-Base interactions energy: -204.850 where: short stacking energy: -90.408 Base-Backbone interact. energy: 0.360 local terms energy: -106.505297 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 5.052 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -501.394381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.394381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.522321 (E_RNA) where: Base-Base interactions energy: -366.324 where: short stacking energy: -133.011 Base-Backbone interact. energy: -0.865 local terms energy: -137.333637 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 3.128 (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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -484.753626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.753626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.746610 (E_RNA) where: Base-Base interactions energy: -335.116 where: short stacking energy: -126.002 Base-Backbone interact. energy: -0.507 local terms energy: -152.124120 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -419.934686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.934686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.215718 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.036 local terms energy: -133.457680 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -29.021 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -383.253210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.253210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603999 (E_RNA) where: Base-Base interactions energy: -247.655 where: short stacking energy: -114.734 Base-Backbone interact. energy: 0.873 local terms energy: -137.821461 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -392.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.957416 (E_RNA) where: Base-Base interactions energy: -262.298 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.533 local terms energy: -138.126646 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 8.372 (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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -362.713543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.713543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740099 (E_RNA) where: Base-Base interactions energy: -244.889 where: short stacking energy: -103.815 Base-Backbone interact. energy: -1.019 local terms energy: -121.832008 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 5.027 (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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -359.475192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.475192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.551527 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -100.290 Base-Backbone interact. energy: -0.939 local terms energy: -123.435409 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 5.076 (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: 166 Temperature: 1.250000 Total energy: -342.515396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.515396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.845401 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.174 local terms energy: -107.546701 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -322.984118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.997470 (E_RNA) where: Base-Base interactions energy: -219.212 where: short stacking energy: -93.193 Base-Backbone interact. energy: 2.128 local terms energy: -110.914101 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -272.676770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.676770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.189087 (E_RNA) where: Base-Base interactions energy: -188.038 where: short stacking energy: -81.484 Base-Backbone interact. energy: -0.775 local terms energy: -88.376084 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -502.151896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.151896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.856202 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -133.317 Base-Backbone interact. energy: 1.587 local terms energy: -153.946417 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -500.176172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566843 (E_RNA) where: Base-Base interactions energy: -353.362 where: short stacking energy: -144.627 Base-Backbone interact. energy: -1.143 local terms energy: -148.062409 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.391 (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: 167 Temperature: 1.000000 Total energy: -421.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110759 (E_RNA) where: Base-Base interactions energy: -296.896 where: short stacking energy: -124.955 Base-Backbone interact. energy: 2.011 local terms energy: -126.224986 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.758 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -395.068038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.068038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.647400 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -108.331 Base-Backbone interact. energy: -0.250 local terms energy: -122.140932 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 2.579 (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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -378.373906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.373906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.053383 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.273 local terms energy: -127.386277 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -367.548514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468326 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -112.772 Base-Backbone interact. energy: 1.858 local terms energy: -120.532622 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 2.920 (S_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: 167 Temperature: 1.200000 Total energy: -346.207374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.207374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.097032 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -104.081 Base-Backbone interact. energy: 0.986 local terms energy: -108.203133 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. 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: -325.125125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.125125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.605144 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -88.744 Base-Backbone interact. energy: -1.065 local terms energy: -105.868627 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 6.480 (S_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: 167 Temperature: 1.300000 Total energy: -317.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.254783 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -78.269 Base-Backbone interact. energy: -1.042 local terms energy: -118.979121 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -288.847914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.847914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.641092 (E_RNA) where: Base-Base interactions energy: -189.614 where: short stacking energy: -77.090 Base-Backbone interact. energy: -1.102 local terms energy: -107.925046 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -490.812249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006464 (E_RNA) where: Base-Base interactions energy: -342.826 where: short stacking energy: -134.193 Base-Backbone interact. energy: 0.523 local terms energy: -150.703111 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -494.155595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.155595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.862984 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -140.014 Base-Backbone interact. energy: 0.342 local terms energy: -149.608311 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 2.707 (S_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: -411.789667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.789667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.473475 (E_RNA) where: Base-Base interactions energy: -286.914 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.825 local terms energy: -128.734066 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -397.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.422229 (E_RNA) where: Base-Base interactions energy: -269.077 where: short stacking energy: -117.757 Base-Backbone interact. energy: 1.246 local terms energy: -129.591374 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -31.348 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -347.630232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.630232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.660192 (E_RNA) where: Base-Base interactions energy: -228.724 where: short stacking energy: -98.112 Base-Backbone interact. energy: -1.753 local terms energy: -121.182514 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -21.220 Dist. restrs. and SS energy: 4.030 (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: 168 Temperature: 1.150000 Total energy: -373.212149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.212149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.458849 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -106.356 Base-Backbone interact. energy: 1.469 local terms energy: -116.432617 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -27.088 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: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -321.327031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.327031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.054556 (E_RNA) where: Base-Base interactions energy: -234.229 where: short stacking energy: -95.515 Base-Backbone interact. energy: 0.790 local terms energy: -93.615480 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 5.728 (S_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: 168 Temperature: 1.250000 Total energy: -331.300379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.300379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561847 (E_RNA) where: Base-Base interactions energy: -232.408 where: short stacking energy: -95.916 Base-Backbone interact. energy: -0.684 local terms energy: -103.470477 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -307.743448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.743448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.141866 (E_RNA) where: Base-Base interactions energy: -204.368 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.759 local terms energy: -114.014861 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 11.398 (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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -295.357183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.357183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.902523 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -69.450 Base-Backbone interact. energy: -1.044 local terms energy: -105.627344 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -491.240843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.240843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.326593 (E_RNA) where: Base-Base interactions energy: -349.883 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.397 local terms energy: -144.045802 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 3.086 (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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -486.356225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.805490 (E_RNA) where: Base-Base interactions energy: -332.897 where: short stacking energy: -133.577 Base-Backbone interact. energy: -1.547 local terms energy: -154.361973 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 2.449 (S_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: -425.308518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.308518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.575729 (E_RNA) where: Base-Base interactions energy: -296.751 where: short stacking energy: -126.901 Base-Backbone interact. energy: -2.136 local terms energy: -132.689306 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -400.602428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.602428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.017964 (E_RNA) where: Base-Base interactions energy: -281.146 where: short stacking energy: -133.024 Base-Backbone interact. energy: 0.751 local terms energy: -120.622526 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -27.604 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: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -364.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.165668 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -97.932 Base-Backbone interact. energy: 0.486 local terms energy: -126.646212 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -394.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.335197 (E_RNA) where: Base-Base interactions energy: -269.335 where: short stacking energy: -107.626 Base-Backbone interact. energy: 0.421 local terms energy: -125.420489 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.596 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -343.135008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233068 (E_RNA) where: Base-Base interactions energy: -226.197 where: short stacking energy: -107.725 Base-Backbone interact. energy: 0.387 local terms energy: -122.423471 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -323.649908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.649908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.809970 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.594 local terms energy: -108.455666 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -324.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.532625 (E_RNA) where: Base-Base interactions energy: -213.885 where: short stacking energy: -87.797 Base-Backbone interact. energy: -2.000 local terms energy: -117.648025 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 9.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -295.666839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.666839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.199281 (E_RNA) where: Base-Base interactions energy: -206.465 where: short stacking energy: -100.678 Base-Backbone interact. energy: -0.789 local terms energy: -94.944766 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -17.739 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -506.474081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.474081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.182942 (E_RNA) where: Base-Base interactions energy: -357.328 where: short stacking energy: -141.078 Base-Backbone interact. energy: 0.357 local terms energy: -152.212449 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -492.256676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.256676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594692 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.713 local terms energy: -147.734708 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 2.338 (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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -413.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.561320 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -119.440 Base-Backbone interact. energy: -1.137 local terms energy: -142.013303 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -31.957 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -412.306612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.306612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.554041 (E_RNA) where: Base-Base interactions energy: -275.799 where: short stacking energy: -116.288 Base-Backbone interact. energy: -1.225 local terms energy: -142.529592 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 7.247 (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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -383.783953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.783953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.356546 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -117.114 Base-Backbone interact. energy: -1.104 local terms energy: -123.697765 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -341.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.994992 (E_RNA) where: Base-Base interactions energy: -217.875 where: short stacking energy: -102.734 Base-Backbone interact. energy: 0.231 local terms energy: -126.350532 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -333.577017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.577017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.574605 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -94.259 Base-Backbone interact. energy: 0.002 local terms energy: -117.605431 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 8.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -324.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890512 (E_RNA) where: Base-Base interactions energy: -208.623 where: short stacking energy: -87.578 Base-Backbone interact. energy: -0.416 local terms energy: -118.850943 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -306.272102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.272102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.013967 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -96.915 Base-Backbone interact. energy: -1.337 local terms energy: -100.825778 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -306.065858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.065858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621115 (E_RNA) where: Base-Base interactions energy: -206.445 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.578 local terms energy: -107.598871 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -509.797999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.797999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.606391 (E_RNA) where: Base-Base interactions energy: -358.069 where: short stacking energy: -144.969 Base-Backbone interact. energy: -0.421 local terms energy: -154.117037 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -485.754411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412441 (E_RNA) where: Base-Base interactions energy: -339.007 where: short stacking energy: -137.820 Base-Backbone interact. energy: 1.382 local terms energy: -150.787414 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -403.166096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.848045 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -119.260 Base-Backbone interact. energy: 3.342 local terms energy: -145.573105 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -29.334 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -393.406303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.950053 (E_RNA) where: Base-Base interactions energy: -275.053 where: short stacking energy: -107.975 Base-Backbone interact. energy: -0.674 local terms energy: -123.222484 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -348.849666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.610237 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -106.260 Base-Backbone interact. energy: -1.822 local terms energy: -126.630810 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -355.969017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.969017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183527 (E_RNA) where: Base-Base interactions energy: -230.023 where: short stacking energy: -105.765 Base-Backbone interact. energy: -1.718 local terms energy: -125.442497 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -356.982474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.982474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.419003 (E_RNA) where: Base-Base interactions energy: -240.463 where: short stacking energy: -99.805 Base-Backbone interact. energy: 1.545 local terms energy: -125.500054 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 7.437 (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: 171 Temperature: 1.250000 Total energy: -308.212544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.212544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.713606 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.615 local terms energy: -114.741921 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -314.332745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.332745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744537 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -85.054 Base-Backbone interact. energy: -1.153 local terms energy: -105.561929 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 8.412 (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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -303.351117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.351117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.761885 (E_RNA) where: Base-Base interactions energy: -202.419 where: short stacking energy: -85.557 Base-Backbone interact. energy: -0.060 local terms energy: -107.282684 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -490.936919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.936919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.590410 (E_RNA) where: Base-Base interactions energy: -348.689 where: short stacking energy: -137.980 Base-Backbone interact. energy: 1.148 local terms energy: -147.049563 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -488.753735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.753735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928641 (E_RNA) where: Base-Base interactions energy: -346.384 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.187 local terms energy: -144.357391 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -409.643158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.643158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.989673 (E_RNA) where: Base-Base interactions energy: -282.217 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.624 local terms energy: -134.149386 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -388.733182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405432 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.342 local terms energy: -124.150666 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -375.457954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149639 (E_RNA) where: Base-Base interactions energy: -241.125 where: short stacking energy: -106.842 Base-Backbone interact. energy: -0.635 local terms energy: -134.389531 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -342.373005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.373005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422021 (E_RNA) where: Base-Base interactions energy: -224.750 where: short stacking energy: -97.117 Base-Backbone interact. energy: -1.421 local terms energy: -117.251952 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -23.694 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -329.652192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.652192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.259635 (E_RNA) where: Base-Base interactions energy: -224.099 where: short stacking energy: -102.555 Base-Backbone interact. energy: -0.233 local terms energy: -112.928052 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -317.878049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.878049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.818158 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -84.344 Base-Backbone interact. energy: -0.372 local terms energy: -114.389769 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 3.940 (S_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: 172 Temperature: 1.300000 Total energy: -311.356692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.356692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.242695 (E_RNA) where: Base-Base interactions energy: -204.208 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.961 local terms energy: -113.073045 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -295.815331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.815331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.326449 (E_RNA) where: Base-Base interactions energy: -183.538 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.825 local terms energy: -115.963062 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -490.307239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.307239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.229468 (E_RNA) where: Base-Base interactions energy: -345.689 where: short stacking energy: -134.289 Base-Backbone interact. energy: 0.817 local terms energy: -147.357670 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -492.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493886 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.300 local terms energy: -156.084323 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -400.841645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.841645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.565991 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -122.471 Base-Backbone interact. energy: -1.154 local terms energy: -120.078139 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 6.724 (S_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: 173 Temperature: 1.050000 Total energy: -398.002410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.246356 (E_RNA) where: Base-Base interactions energy: -270.739 where: short stacking energy: -119.745 Base-Backbone interact. energy: -0.339 local terms energy: -127.168619 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -386.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.227024 (E_RNA) where: Base-Base interactions energy: -266.205 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.264 local terms energy: -120.758419 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -27.905 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: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -362.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.594542 (E_RNA) where: Base-Base interactions energy: -256.688 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.967 local terms energy: -107.940103 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 3.132 (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: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -344.744837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.744837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.007870 (E_RNA) where: Base-Base interactions energy: -231.667 where: short stacking energy: -107.214 Base-Backbone interact. energy: -1.054 local terms energy: -121.286636 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -318.542916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.433449 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -81.827 Base-Backbone interact. energy: -0.527 local terms energy: -120.732247 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -316.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013721 (E_RNA) where: Base-Base interactions energy: -213.050 where: short stacking energy: -91.500 Base-Backbone interact. energy: -1.214 local terms energy: -107.748863 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -289.280130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.280130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360730 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -77.143 Base-Backbone interact. energy: -0.493 local terms energy: -101.734451 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 4.081 (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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -501.871603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.871603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843015 (E_RNA) where: Base-Base interactions energy: -353.944 where: short stacking energy: -129.160 Base-Backbone interact. energy: 0.779 local terms energy: -150.678191 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -485.221036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.221036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338381 (E_RNA) where: Base-Base interactions energy: -344.883 where: short stacking energy: -140.097 Base-Backbone interact. energy: 3.082 local terms energy: -145.538237 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -417.008085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.008085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.297437 (E_RNA) where: Base-Base interactions energy: -278.860 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.471 local terms energy: -137.966784 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -32.604 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -378.425010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.425010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.480710 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.726 local terms energy: -133.602849 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 6.056 (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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -398.538579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.663065 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -111.847 Base-Backbone interact. energy: -1.062 local terms energy: -127.646312 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -329.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938557 (E_RNA) where: Base-Base interactions energy: -237.586 where: short stacking energy: -104.936 Base-Backbone interact. energy: -1.075 local terms energy: -100.277517 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 9.069 (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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -363.966983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.966983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.318729 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -97.996 Base-Backbone interact. energy: 0.930 local terms energy: -130.564388 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -320.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.878179 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.602 local terms energy: -102.705995 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -344.786348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.786348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.762955 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.633 local terms energy: -127.575441 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -301.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.912596 (E_RNA) where: Base-Base interactions energy: -190.360 where: short stacking energy: -75.203 Base-Backbone interact. energy: -1.281 local terms energy: -114.271003 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -506.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.863083 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -140.406 Base-Backbone interact. energy: 0.912 local terms energy: -143.582223 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -493.980489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.980489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364620 (E_RNA) where: Base-Base interactions energy: -363.053 where: short stacking energy: -141.499 Base-Backbone interact. energy: 1.907 local terms energy: -135.219091 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.384 (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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -432.717207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.717207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.976480 (E_RNA) where: Base-Base interactions energy: -301.434 where: short stacking energy: -116.468 Base-Backbone interact. energy: 2.467 local terms energy: -134.009920 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -408.331715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.331715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.497760 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.053 local terms energy: -129.554413 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -25.823 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -377.806160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.806160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.222110 (E_RNA) where: Base-Base interactions energy: -255.531 where: short stacking energy: -98.226 Base-Backbone interact. energy: -1.274 local terms energy: -128.417091 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -361.818999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.658036 (E_RNA) where: Base-Base interactions energy: -241.794 where: short stacking energy: -99.475 Base-Backbone interact. energy: 0.328 local terms energy: -125.192637 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 4.839 (S_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: 175 Temperature: 1.200000 Total energy: -324.727755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.727755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338114 (E_RNA) where: Base-Base interactions energy: -214.004 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.690 local terms energy: -116.644249 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -344.513959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.513959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.540893 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -100.324 Base-Backbone interact. energy: -1.050 local terms energy: -106.748516 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 4.027 (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: 175 Temperature: 1.300000 Total energy: -320.831800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.831800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359410 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -88.892 Base-Backbone interact. energy: -2.117 local terms energy: -119.827957 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -304.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.322597 (E_RNA) where: Base-Base interactions energy: -205.949 where: short stacking energy: -86.279 Base-Backbone interact. energy: -1.549 local terms energy: -97.825299 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -506.350608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.350608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565336 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -137.744 Base-Backbone interact. energy: 0.510 local terms energy: -143.409143 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 3.215 (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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -488.623387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.623387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771430 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.603 local terms energy: -144.098813 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -434.922255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.922255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.564861 (E_RNA) where: Base-Base interactions energy: -297.380 where: short stacking energy: -115.580 Base-Backbone interact. energy: -1.441 local terms energy: -136.743893 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -397.597055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.597055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.401245 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -108.055 Base-Backbone interact. energy: 0.894 local terms energy: -134.030559 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -386.915231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.915231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497471 (E_RNA) where: Base-Base interactions energy: -267.068 where: short stacking energy: -113.127 Base-Backbone interact. energy: -1.171 local terms energy: -125.258366 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -352.639195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.639195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.188515 (E_RNA) where: Base-Base interactions energy: -232.930 where: short stacking energy: -102.543 Base-Backbone interact. energy: -2.290 local terms energy: -125.968498 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -370.265046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.265046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.786662 (E_RNA) where: Base-Base interactions energy: -258.992 where: short stacking energy: -107.579 Base-Backbone interact. energy: -1.143 local terms energy: -114.651061 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -325.686750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.686750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666204 (E_RNA) where: Base-Base interactions energy: -215.708 where: short stacking energy: -78.473 Base-Backbone interact. energy: 0.226 local terms energy: -115.183765 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -294.229490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.229490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900361 (E_RNA) where: Base-Base interactions energy: -200.285 where: short stacking energy: -86.248 Base-Backbone interact. energy: -0.813 local terms energy: -95.802777 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -297.148462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.767983 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -83.759 Base-Backbone interact. energy: 0.423 local terms energy: -83.114992 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -495.064747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.676842 (E_RNA) where: Base-Base interactions energy: -347.421 where: short stacking energy: -140.983 Base-Backbone interact. energy: 0.407 local terms energy: -150.662514 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -478.911491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.875696 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -137.906 Base-Backbone interact. energy: -1.969 local terms energy: -141.863040 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.964 (S_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: 177 Temperature: 1.000000 Total energy: -440.755820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.755820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.935996 (E_RNA) where: Base-Base interactions energy: -302.165 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.277 local terms energy: -138.494134 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -405.897570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.897570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.094776 (E_RNA) where: Base-Base interactions energy: -270.096 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.384 local terms energy: -135.614784 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -29.934 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: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -367.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.748192 (E_RNA) where: Base-Base interactions energy: -234.893 where: short stacking energy: -119.357 Base-Backbone interact. energy: -1.106 local terms energy: -138.749063 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -390.523807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.523807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.500796 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.776 local terms energy: -129.964762 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -30.783 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: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -361.939479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.939479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087356 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -117.045 Base-Backbone interact. energy: -1.150 local terms energy: -115.065240 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -320.612334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.708956 (E_RNA) where: Base-Base interactions energy: -222.871 where: short stacking energy: -90.471 Base-Backbone interact. energy: 0.603 local terms energy: -102.440828 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 4.097 (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: 177 Temperature: 1.300000 Total energy: -312.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.277735 (E_RNA) where: Base-Base interactions energy: -216.096 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.692 local terms energy: -100.489687 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -311.632608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.632608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.489830 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -94.209 Base-Backbone interact. energy: -1.011 local terms energy: -105.350157 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -17.679 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: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -493.040527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.040527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.437127 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.536 local terms energy: -149.834959 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -474.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689041 (E_RNA) where: Base-Base interactions energy: -339.703 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.390 local terms energy: -136.596135 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -435.643370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.643370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.962224 (E_RNA) where: Base-Base interactions energy: -307.620 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.035 local terms energy: -128.307667 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -26.358 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -396.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344926 (E_RNA) where: Base-Base interactions energy: -283.716 where: short stacking energy: -92.464 Base-Backbone interact. energy: 0.354 local terms energy: -112.982918 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -22.594 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -356.488898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.488898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.799107 (E_RNA) where: Base-Base interactions energy: -225.907 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.473 local terms energy: -136.419828 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -361.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.679182 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -106.049 Base-Backbone interact. energy: 1.041 local terms energy: -128.143452 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -340.406176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.406176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.995526 (E_RNA) where: Base-Base interactions energy: -235.534 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.800 local terms energy: -116.662307 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -339.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.064376 (E_RNA) where: Base-Base interactions energy: -230.935 where: short stacking energy: -94.115 Base-Backbone interact. energy: -1.301 local terms energy: -107.828068 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -14.233 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -311.968476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.968476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.345909 (E_RNA) where: Base-Base interactions energy: -224.225 where: short stacking energy: -86.345 Base-Backbone interact. energy: 1.175 local terms energy: -89.295871 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -298.900358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.900358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982686 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -81.973 Base-Backbone interact. energy: 0.044 local terms energy: -111.830151 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -494.564945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.564945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540381 (E_RNA) where: Base-Base interactions energy: -354.021 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.057 local terms energy: -142.462745 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 1.975 (S_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: 179 Temperature: 0.950000 Total energy: -483.631034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.631034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.740229 (E_RNA) where: Base-Base interactions energy: -340.477 where: short stacking energy: -128.861 Base-Backbone interact. energy: 3.618 local terms energy: -148.881719 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -407.382779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.382779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.128400 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.985 local terms energy: -138.638615 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -398.392872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.392872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.744498 (E_RNA) where: Base-Base interactions energy: -277.763 where: short stacking energy: -108.568 Base-Backbone interact. energy: 0.346 local terms energy: -121.328005 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -21.075 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -365.604184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.604184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423742 (E_RNA) where: Base-Base interactions energy: -243.221 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.486 local terms energy: -126.716131 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -363.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.698278 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -107.930 Base-Backbone interact. energy: 0.219 local terms energy: -118.533016 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -336.611804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.611804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.209706 (E_RNA) where: Base-Base interactions energy: -215.063 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.454 local terms energy: -125.693202 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 4.598 (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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -330.214030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.788588 (E_RNA) where: Base-Base interactions energy: -218.864 where: short stacking energy: -88.437 Base-Backbone interact. energy: 0.912 local terms energy: -114.836193 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -324.694206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.694206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.004162 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.017 local terms energy: -100.921151 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -306.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506440 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.913 local terms energy: -113.742090 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -489.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.739242 (E_RNA) where: Base-Base interactions energy: -349.519 where: short stacking energy: -136.506 Base-Backbone interact. energy: 1.511 local terms energy: -142.731352 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -470.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502721 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.913 local terms energy: -138.957747 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 2.162 (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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -413.467909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.467909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.259231 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -104.610 Base-Backbone interact. energy: 5.430 local terms energy: -126.843503 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -427.358755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.358755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.673167 (E_RNA) where: Base-Base interactions energy: -278.296 where: short stacking energy: -116.529 Base-Backbone interact. energy: -1.137 local terms energy: -148.240192 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -30.191 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: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -397.204139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.204139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.238338 (E_RNA) where: Base-Base interactions energy: -260.897 where: short stacking energy: -109.296 Base-Backbone interact. energy: -0.973 local terms energy: -136.368384 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -392.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.042158 (E_RNA) where: Base-Base interactions energy: -278.577 where: short stacking energy: -118.715 Base-Backbone interact. energy: -1.153 local terms energy: -123.312580 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 10.441 (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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -359.188870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.188870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.966648 (E_RNA) where: Base-Base interactions energy: -237.117 where: short stacking energy: -107.206 Base-Backbone interact. energy: 0.315 local terms energy: -129.164157 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -353.964665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.964665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.889370 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.322 local terms energy: -115.246913 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -315.400609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.869325 (E_RNA) where: Base-Base interactions energy: -209.442 where: short stacking energy: -76.300 Base-Backbone interact. energy: -1.556 local terms energy: -104.870819 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -24.781 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -308.765395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.765395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.985711 (E_RNA) where: Base-Base interactions energy: -201.587 where: short stacking energy: -98.593 Base-Backbone interact. energy: 1.976 local terms energy: -110.374351 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -508.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701095 (E_RNA) where: Base-Base interactions energy: -359.723 where: short stacking energy: -136.362 Base-Backbone interact. energy: -0.229 local terms energy: -151.749466 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 3.396 (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: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -492.060574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.060574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.026094 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.882 local terms energy: -148.504048 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -408.861042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.861042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.294951 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -96.339 Base-Backbone interact. energy: -1.784 local terms energy: -136.056023 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 1.434 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -396.490722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.490722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.481364 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -117.511 Base-Backbone interact. energy: -1.076 local terms energy: -132.345099 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -416.908997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.908997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136919 (E_RNA) where: Base-Base interactions energy: -290.832 where: short stacking energy: -129.583 Base-Backbone interact. energy: -0.404 local terms energy: -125.900838 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -26.440 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -388.646641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.643403 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -115.302 Base-Backbone interact. energy: -1.106 local terms energy: -122.108112 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 4.997 (S_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: 181 Temperature: 1.200000 Total energy: -329.773224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.005904 (E_RNA) where: Base-Base interactions energy: -211.545 where: short stacking energy: -98.117 Base-Backbone interact. energy: -0.440 local terms energy: -125.020669 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 7.233 (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: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -353.232236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.592585 (E_RNA) where: Base-Base interactions energy: -221.097 where: short stacking energy: -102.902 Base-Backbone interact. energy: -1.738 local terms energy: -135.757783 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -297.765376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.765376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.838701 (E_RNA) where: Base-Base interactions energy: -200.370 where: short stacking energy: -84.095 Base-Backbone interact. energy: -1.118 local terms energy: -101.351364 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -301.926263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.926263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199101 (E_RNA) where: Base-Base interactions energy: -196.552 where: short stacking energy: -81.277 Base-Backbone interact. energy: 3.758 local terms energy: -110.404815 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -459.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.115568 (E_RNA) where: Base-Base interactions energy: -320.354 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.094 local terms energy: -141.667645 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -493.178732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.584187 (E_RNA) where: Base-Base interactions energy: -347.723 where: short stacking energy: -137.078 Base-Backbone interact. energy: 1.587 local terms energy: -149.448305 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 2.405 (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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -419.061254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.061254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.799285 (E_RNA) where: Base-Base interactions energy: -282.358 where: short stacking energy: -129.111 Base-Backbone interact. energy: 0.153 local terms energy: -142.594675 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -394.127039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.275977 (E_RNA) where: Base-Base interactions energy: -267.645 where: short stacking energy: -108.504 Base-Backbone interact. energy: 0.471 local terms energy: -129.101888 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -402.708369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.708369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.103607 (E_RNA) where: Base-Base interactions energy: -269.933 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.892 local terms energy: -136.277993 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -382.183595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.703589 (E_RNA) where: Base-Base interactions energy: -254.293 where: short stacking energy: -95.132 Base-Backbone interact. energy: 0.275 local terms energy: -128.685675 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -25.356 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: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -319.677564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831418 (E_RNA) where: Base-Base interactions energy: -208.009 where: short stacking energy: -89.476 Base-Backbone interact. energy: -0.796 local terms energy: -120.027044 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 9.154 (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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -322.069798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.069798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997808 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -100.500 Base-Backbone interact. energy: 2.078 local terms energy: -107.898218 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 6.928 (S_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: 182 Temperature: 1.300000 Total energy: -318.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.890511 (E_RNA) where: Base-Base interactions energy: -211.690 where: short stacking energy: -88.984 Base-Backbone interact. energy: 0.348 local terms energy: -108.548711 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -320.147228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.147228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.408493 (E_RNA) where: Base-Base interactions energy: -204.455 where: short stacking energy: -93.346 Base-Backbone interact. energy: 0.931 local terms energy: -120.884076 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. 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: -478.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.547029 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.969 local terms energy: -145.725728 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -414.340410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.340410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.423041 (E_RNA) where: Base-Base interactions energy: -284.542 where: short stacking energy: -131.248 Base-Backbone interact. energy: -1.120 local terms energy: -132.760430 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -485.773812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.773812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.650017 (E_RNA) where: Base-Base interactions energy: -343.432 where: short stacking energy: -143.099 Base-Backbone interact. energy: 0.312 local terms energy: -145.530908 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.876 (S_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: 183 Temperature: 1.050000 Total energy: -410.284182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.284182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.506710 (E_RNA) where: Base-Base interactions energy: -290.776 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.942 local terms energy: -119.789479 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -388.664187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.664187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429467 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.462 local terms energy: -134.969874 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -358.133427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.133427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.449591 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -97.585 Base-Backbone interact. energy: -1.008 local terms energy: -115.673391 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -22.273 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: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -332.022112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.022112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766519 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -94.955 Base-Backbone interact. energy: 5.794 local terms energy: -113.215153 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -293.528018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.241670 (E_RNA) where: Base-Base interactions energy: -183.528 where: short stacking energy: -80.487 Base-Backbone interact. energy: -1.418 local terms energy: -113.295191 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -321.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.014367 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -97.857 Base-Backbone interact. energy: -0.432 local terms energy: -102.897366 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 5.005 (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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -302.764196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.764196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.471407 (E_RNA) where: Base-Base interactions energy: -210.703 where: short stacking energy: -89.493 Base-Backbone interact. energy: 0.251 local terms energy: -98.019019 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -482.283481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.191383 (E_RNA) where: Base-Base interactions energy: -325.341 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.697 local terms energy: -159.153345 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -427.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860354 (E_RNA) where: Base-Base interactions energy: -293.522 where: short stacking energy: -142.072 Base-Backbone interact. energy: -1.110 local terms energy: -141.228134 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -478.758994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.758994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323395 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -130.878 Base-Backbone interact. energy: 0.389 local terms energy: -139.734498 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -416.014609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.014609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.120329 (E_RNA) where: Base-Base interactions energy: -280.285 where: short stacking energy: -110.804 Base-Backbone interact. energy: -2.972 local terms energy: -133.863258 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -389.914610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.298852 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -111.892 Base-Backbone interact. energy: 2.569 local terms energy: -125.470846 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -26.368 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -360.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.195784 (E_RNA) where: Base-Base interactions energy: -214.908 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.490 local terms energy: -146.797330 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -344.753915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.496869 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -107.031 Base-Backbone interact. energy: 0.276 local terms energy: -126.360481 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -316.235387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.235387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.063934 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.650 local terms energy: -110.740381 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -321.365014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.365014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.530284 (E_RNA) where: Base-Base interactions energy: -219.158 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.750 local terms energy: -107.622946 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -300.339468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.097909 (E_RNA) where: Base-Base interactions energy: -206.847 where: short stacking energy: -97.595 Base-Backbone interact. energy: 2.401 local terms energy: -103.651763 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 7.758 (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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -494.912037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.173856 (E_RNA) where: Base-Base interactions energy: -346.387 where: short stacking energy: -141.038 Base-Backbone interact. energy: 0.075 local terms energy: -149.861172 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -487.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989523 (E_RNA) where: Base-Base interactions energy: -352.194 where: short stacking energy: -134.659 Base-Backbone interact. energy: 1.064 local terms energy: -138.859462 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -416.500672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.500672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.222085 (E_RNA) where: Base-Base interactions energy: -277.796 where: short stacking energy: -116.274 Base-Backbone interact. energy: -1.188 local terms energy: -144.238107 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -403.833959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.833959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.188853 (E_RNA) where: Base-Base interactions energy: -281.147 where: short stacking energy: -113.296 Base-Backbone interact. energy: -0.836 local terms energy: -126.205844 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 4.355 (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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -395.433437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.433437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.682363 (E_RNA) where: Base-Base interactions energy: -277.402 where: short stacking energy: -106.854 Base-Backbone interact. energy: 0.409 local terms energy: -120.689050 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -348.507012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.499071 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -79.572 Base-Backbone interact. energy: 1.702 local terms energy: -124.696895 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -333.128630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.128630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.236178 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -95.132 Base-Backbone interact. energy: 0.926 local terms energy: -110.064272 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -316.998013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.998013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.984247 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.816 local terms energy: -115.822342 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 1.986 (S_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: 185 Temperature: 1.300000 Total energy: -310.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.513776 (E_RNA) where: Base-Base interactions energy: -208.684 where: short stacking energy: -98.281 Base-Backbone interact. energy: -1.105 local terms energy: -104.724534 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 3.902 (S_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: -295.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.112439 (E_RNA) where: Base-Base interactions energy: -191.887 where: short stacking energy: -80.671 Base-Backbone interact. energy: -1.227 local terms energy: -107.999265 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -491.131268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.131268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.399393 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -134.051 Base-Backbone interact. energy: 0.604 local terms energy: -148.933254 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -480.698708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812928 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -140.389 Base-Backbone interact. energy: -1.999 local terms energy: -142.193418 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -429.468856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.468856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.148860 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -118.984 Base-Backbone interact. energy: -2.442 local terms energy: -138.596910 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -424.810034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.810034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.250391 (E_RNA) where: Base-Base interactions energy: -290.107 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.345 local terms energy: -140.797631 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -401.840000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.840000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.067167 (E_RNA) where: Base-Base interactions energy: -278.844 where: short stacking energy: -103.882 Base-Backbone interact. energy: 2.802 local terms energy: -126.024894 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -22.792 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: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -350.080663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.080663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.090962 (E_RNA) where: Base-Base interactions energy: -228.589 where: short stacking energy: -85.114 Base-Backbone interact. energy: 0.584 local terms energy: -123.085735 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -309.722980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.722980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.178077 (E_RNA) where: Base-Base interactions energy: -205.497 where: short stacking energy: -79.522 Base-Backbone interact. energy: -0.379 local terms energy: -109.302667 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -336.222347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.222347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.250155 (E_RNA) where: Base-Base interactions energy: -218.499 where: short stacking energy: -87.856 Base-Backbone interact. energy: -1.211 local terms energy: -117.540604 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 1.028 (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: 186 Temperature: 1.300000 Total energy: -299.867984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.867984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.037832 (E_RNA) where: Base-Base interactions energy: -202.473 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.932 local terms energy: -102.633510 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -12.587 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -287.216171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.216171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.654982 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -78.777 Base-Backbone interact. energy: -1.074 local terms energy: -96.369528 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -487.959851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.959851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.255782 (E_RNA) where: Base-Base interactions energy: -345.850 where: short stacking energy: -139.227 Base-Backbone interact. energy: -1.603 local terms energy: -142.802737 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 2.296 (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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -479.889091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.204040 (E_RNA) where: Base-Base interactions energy: -339.197 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.823 local terms energy: -142.184444 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -418.001264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.001264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.055950 (E_RNA) where: Base-Base interactions energy: -294.954 where: short stacking energy: -121.875 Base-Backbone interact. energy: -1.946 local terms energy: -126.155278 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 5.055 (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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -413.447093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.447093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.857974 (E_RNA) where: Base-Base interactions energy: -286.745 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.401 local terms energy: -131.711026 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -362.762453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.762453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.816201 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.221 local terms energy: -96.228195 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -19.603 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: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -350.092028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.092028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.337273 (E_RNA) where: Base-Base interactions energy: -239.232 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.846 local terms energy: -112.259126 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 2.245 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -348.125458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.125458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751385 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -103.607 Base-Backbone interact. energy: 0.560 local terms energy: -117.523383 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 7.626 (S_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: -341.610498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.610498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.492627 (E_RNA) where: Base-Base interactions energy: -217.518 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.912 local terms energy: -131.062249 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 7.882 (S_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: 187 Temperature: 1.300000 Total energy: -308.665945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.665945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437013 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -78.278 Base-Backbone interact. energy: 3.318 local terms energy: -111.689138 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -295.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.387079 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.748 local terms energy: -95.230990 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -494.057484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.528767 (E_RNA) where: Base-Base interactions energy: -350.888 where: short stacking energy: -140.538 Base-Backbone interact. energy: -1.087 local terms energy: -144.553576 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.471 (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: 188 Temperature: 0.950000 Total energy: -479.418776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.418776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.368952 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -133.351 Base-Backbone interact. energy: 0.152 local terms energy: -147.926225 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -423.844464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.844464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855434 (E_RNA) where: Base-Base interactions energy: -280.788 where: short stacking energy: -121.125 Base-Backbone interact. energy: -0.572 local terms energy: -147.495248 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 5.011 (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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -418.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.608510 (E_RNA) where: Base-Base interactions energy: -290.903 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.660 local terms energy: -131.045690 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -363.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562371 (E_RNA) where: Base-Base interactions energy: -228.707 where: short stacking energy: -100.473 Base-Backbone interact. energy: 1.059 local terms energy: -136.914553 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -20.197 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -351.789367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.246105 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -109.291 Base-Backbone interact. energy: -0.191 local terms energy: -121.291147 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -24.814 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: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -355.955713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.955713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.176810 (E_RNA) where: Base-Base interactions energy: -235.122 where: short stacking energy: -105.747 Base-Backbone interact. energy: -0.679 local terms energy: -122.375908 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -297.867539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.867539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.106860 (E_RNA) where: Base-Base interactions energy: -203.115 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.851 local terms energy: -99.140730 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 5.239 (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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -306.683619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.683619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.339429 (E_RNA) where: Base-Base interactions energy: -205.775 where: short stacking energy: -84.159 Base-Backbone interact. energy: 0.033 local terms energy: -109.597886 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 8.656 (S_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: 188 Temperature: 1.350000 Total energy: -318.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.976214 (E_RNA) where: Base-Base interactions energy: -208.897 where: short stacking energy: -88.799 Base-Backbone interact. energy: -0.412 local terms energy: -110.667440 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -497.600281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.638319 (E_RNA) where: Base-Base interactions energy: -354.607 where: short stacking energy: -138.632 Base-Backbone interact. energy: -1.372 local terms energy: -143.659497 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 2.038 (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: 189 Temperature: 0.950000 Total energy: -495.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.473150 (E_RNA) where: Base-Base interactions energy: -348.779 where: short stacking energy: -138.369 Base-Backbone interact. energy: -0.280 local terms energy: -148.413894 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -417.503581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.503581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.987899 (E_RNA) where: Base-Base interactions energy: -287.062 where: short stacking energy: -123.294 Base-Backbone interact. energy: -1.295 local terms energy: -134.630704 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -377.808241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960085 (E_RNA) where: Base-Base interactions energy: -245.791 where: short stacking energy: -125.386 Base-Backbone interact. energy: 0.072 local terms energy: -132.241582 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -420.562100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.562100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.716041 (E_RNA) where: Base-Base interactions energy: -289.783 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.598 local terms energy: -134.334637 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 4.154 (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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -371.419684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.419684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.745519 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -113.050 Base-Backbone interact. energy: 1.042 local terms energy: -131.324372 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -333.691617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.691617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.854168 (E_RNA) where: Base-Base interactions energy: -215.059 where: short stacking energy: -97.789 Base-Backbone interact. energy: 3.011 local terms energy: -122.805800 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -313.135963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.135963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.808572 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -86.139 Base-Backbone interact. energy: -1.195 local terms energy: -114.450516 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -302.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964076 (E_RNA) where: Base-Base interactions energy: -192.510 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.779 local terms energy: -116.675932 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 7.449 (S_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: 189 Temperature: 1.350000 Total energy: -308.092610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.092610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.033937 (E_RNA) where: Base-Base interactions energy: -201.555 where: short stacking energy: -92.668 Base-Backbone interact. energy: -1.528 local terms energy: -107.951210 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -496.880063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.880063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.115209 (E_RNA) where: Base-Base interactions energy: -355.611 where: short stacking energy: -135.701 Base-Backbone interact. energy: 0.757 local terms energy: -144.261289 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -494.800042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.800042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302710 (E_RNA) where: Base-Base interactions energy: -350.598 where: short stacking energy: -136.622 Base-Backbone interact. energy: 0.795 local terms energy: -146.499635 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 1.503 (S_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: -429.387458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.387458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.728905 (E_RNA) where: Base-Base interactions energy: -290.742 where: short stacking energy: -148.980 Base-Backbone interact. energy: -1.689 local terms energy: -141.297453 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -381.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.069758 (E_RNA) where: Base-Base interactions energy: -257.929 where: short stacking energy: -107.580 Base-Backbone interact. energy: 2.411 local terms energy: -126.551166 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -23.154 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: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -402.342364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.342364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.286841 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.023 local terms energy: -125.441832 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -350.405482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.263100 (E_RNA) where: Base-Base interactions energy: -227.606 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.287 local terms energy: -124.370507 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -328.251597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847341 (E_RNA) where: Base-Base interactions energy: -211.961 where: short stacking energy: -80.572 Base-Backbone interact. energy: 1.916 local terms energy: -118.802215 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -330.602688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.602688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398651 (E_RNA) where: Base-Base interactions energy: -216.494 where: short stacking energy: -90.647 Base-Backbone interact. energy: -1.477 local terms energy: -120.428131 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 7.796 (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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -309.578820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.578820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.658294 (E_RNA) where: Base-Base interactions energy: -206.527 where: short stacking energy: -90.552 Base-Backbone interact. energy: -0.944 local terms energy: -107.187816 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -305.318002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.318002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.270660 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -85.388 Base-Backbone interact. energy: 1.064 local terms energy: -115.173302 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -514.459597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.459597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521976 (E_RNA) where: Base-Base interactions energy: -360.478 where: short stacking energy: -137.393 Base-Backbone interact. energy: 0.302 local terms energy: -156.345870 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -482.843111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.710383 (E_RNA) where: Base-Base interactions energy: -333.492 where: short stacking energy: -136.477 Base-Backbone interact. energy: 1.714 local terms energy: -153.933014 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -414.064934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.064934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.220441 (E_RNA) where: Base-Base interactions energy: -280.298 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.928 local terms energy: -136.994120 where: bonds (distance) C4'-P energy: -31.035 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -413.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.814665 (E_RNA) where: Base-Base interactions energy: -290.548 where: short stacking energy: -122.337 Base-Backbone interact. energy: 0.408 local terms energy: -127.674190 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -386.447825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.447825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.928252 (E_RNA) where: Base-Base interactions energy: -261.298 where: short stacking energy: -96.371 Base-Backbone interact. energy: 5.164 local terms energy: -130.794839 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -353.926738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620135 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -102.271 Base-Backbone interact. energy: -0.047 local terms energy: -120.466054 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -325.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021867 (E_RNA) where: Base-Base interactions energy: -213.464 where: short stacking energy: -89.603 Base-Backbone interact. energy: 2.189 local terms energy: -118.747059 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -342.274005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.274005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.833369 (E_RNA) where: Base-Base interactions energy: -233.339 where: short stacking energy: -100.091 Base-Backbone interact. energy: 5.378 local terms energy: -114.871602 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -20.163 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -342.944485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.944485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.051832 (E_RNA) where: Base-Base interactions energy: -235.886 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.503 local terms energy: -107.663070 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -291.612207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.612207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.088383 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -78.544 Base-Backbone interact. energy: 3.718 local terms energy: -102.320088 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -496.046497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256817 (E_RNA) where: Base-Base interactions energy: -350.574 where: short stacking energy: -135.891 Base-Backbone interact. energy: -1.538 local terms energy: -146.144815 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 2.210 (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: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -479.746707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.706900 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -135.659 Base-Backbone interact. energy: 0.446 local terms energy: -145.202723 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -422.183554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.183554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.693994 (E_RNA) where: Base-Base interactions energy: -298.873 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.388 local terms energy: -128.433505 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -24.293 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -392.509440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.509440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.845287 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -132.145 Base-Backbone interact. energy: -2.387 local terms energy: -125.718998 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -358.045971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.401983 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -112.084 Base-Backbone interact. energy: 0.091 local terms energy: -124.271712 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -28.216 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -366.934466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.827778 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -101.161 Base-Backbone interact. energy: 2.091 local terms energy: -115.965499 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -349.154368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.154368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.874016 (E_RNA) where: Base-Base interactions energy: -235.968 where: short stacking energy: -102.778 Base-Backbone interact. energy: 0.286 local terms energy: -120.192292 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -331.704714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.704714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753170 (E_RNA) where: Base-Base interactions energy: -212.135 where: short stacking energy: -78.407 Base-Backbone interact. energy: 3.368 local terms energy: -123.986835 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -323.521938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.521938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481272 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.887 local terms energy: -104.407942 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 2.959 (S_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: 192 Temperature: 1.350000 Total energy: -296.114987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.114987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.625306 (E_RNA) where: Base-Base interactions energy: -197.720 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.749 local terms energy: -105.156227 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -498.818681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.818681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.630354 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -141.290 Base-Backbone interact. energy: -1.069 local terms energy: -140.749807 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. 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: -483.685710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.685710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775829 (E_RNA) where: Base-Base interactions energy: -329.131 where: short stacking energy: -134.557 Base-Backbone interact. energy: 0.917 local terms energy: -158.561276 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -423.124418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.124418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.246077 (E_RNA) where: Base-Base interactions energy: -289.744 where: short stacking energy: -112.271 Base-Backbone interact. energy: -1.503 local terms energy: -134.999514 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -390.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395030 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -117.112 Base-Backbone interact. energy: 1.131 local terms energy: -137.966661 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 3.090 (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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -380.081378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.081378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.605821 (E_RNA) where: Base-Base interactions energy: -256.392 where: short stacking energy: -84.884 Base-Backbone interact. energy: 1.482 local terms energy: -126.695973 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -362.375569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867109 (E_RNA) where: Base-Base interactions energy: -250.309 where: short stacking energy: -85.219 Base-Backbone interact. energy: 0.409 local terms energy: -112.967045 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -18.063 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -338.533016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.533016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.595065 (E_RNA) where: Base-Base interactions energy: -219.905 where: short stacking energy: -95.962 Base-Backbone interact. energy: -1.860 local terms energy: -122.830044 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 6.062 (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: 193 Temperature: 1.250000 Total energy: -346.104143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.104143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.912648 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -95.091 Base-Backbone interact. energy: 0.412 local terms energy: -120.270795 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -21.155 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -308.823601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.823601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.930307 (E_RNA) where: Base-Base interactions energy: -211.420 where: short stacking energy: -89.698 Base-Backbone interact. energy: -1.064 local terms energy: -102.445905 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 6.107 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -320.316477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.316477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.297734 (E_RNA) where: Base-Base interactions energy: -198.897 where: short stacking energy: -90.293 Base-Backbone interact. energy: 6.123 local terms energy: -129.523718 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -481.889485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225995 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -135.512 Base-Backbone interact. energy: 3.130 local terms energy: -149.637180 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -491.189729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.189729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.541799 (E_RNA) where: Base-Base interactions energy: -351.239 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.382 local terms energy: -142.921208 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -426.127612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.127612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.814208 (E_RNA) where: Base-Base interactions energy: -294.567 where: short stacking energy: -127.138 Base-Backbone interact. energy: -0.606 local terms energy: -136.641134 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -394.255067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.255067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.041449 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -120.035 Base-Backbone interact. energy: -1.105 local terms energy: -131.906552 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -366.981462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.981462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.040293 (E_RNA) where: Base-Base interactions energy: -240.044 where: short stacking energy: -110.043 Base-Backbone interact. energy: 7.722 local terms energy: -136.718338 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 2.059 (S_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: -348.168641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.282260 (E_RNA) where: Base-Base interactions energy: -244.370 where: short stacking energy: -109.652 Base-Backbone interact. energy: 2.388 local terms energy: -116.300287 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -361.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.441326 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -91.448 Base-Backbone interact. energy: -1.915 local terms energy: -119.159559 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -310.270280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.270280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.026646 (E_RNA) where: Base-Base interactions energy: -215.218 where: short stacking energy: -101.417 Base-Backbone interact. energy: 2.359 local terms energy: -105.167882 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 7.756 (S_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: 194 Temperature: 1.300000 Total energy: -315.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.605654 (E_RNA) where: Base-Base interactions energy: -224.789 where: short stacking energy: -97.324 Base-Backbone interact. energy: -1.040 local terms energy: -99.777206 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -294.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.675087 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -80.519 Base-Backbone interact. energy: 1.061 local terms energy: -107.120899 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 2.101 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -492.567244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998967 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.194 local terms energy: -139.108874 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -484.063091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.063091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.933765 (E_RNA) where: Base-Base interactions energy: -346.027 where: short stacking energy: -127.074 Base-Backbone interact. energy: 2.052 local terms energy: -141.959140 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -423.589171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.589171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109029 (E_RNA) where: Base-Base interactions energy: -290.707 where: short stacking energy: -123.442 Base-Backbone interact. energy: 0.234 local terms energy: -137.636360 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 4.520 (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: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -390.592384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.592384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.255955 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.531 local terms energy: -135.052280 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -34.739 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 6.664 (S_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: 195 Temperature: 1.100000 Total energy: -377.992120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.992120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.450670 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -107.512 Base-Backbone interact. energy: -2.389 local terms energy: -112.508780 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -24.544 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -354.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.804414 (E_RNA) where: Base-Base interactions energy: -233.615 where: short stacking energy: -97.051 Base-Backbone interact. energy: -0.085 local terms energy: -124.103763 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 3.780 (S_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: -358.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550462 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -100.149 Base-Backbone interact. energy: -0.134 local terms energy: -123.682320 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 1.929 (S_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: -347.248759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.248759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.216173 (E_RNA) where: Base-Base interactions energy: -232.626 where: short stacking energy: -97.558 Base-Backbone interact. energy: 0.377 local terms energy: -123.966726 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -304.283274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.283274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.698379 (E_RNA) where: Base-Base interactions energy: -194.291 where: short stacking energy: -80.124 Base-Backbone interact. energy: -1.669 local terms energy: -109.738535 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -299.267594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.267594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.981199 (E_RNA) where: Base-Base interactions energy: -191.484 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.440 local terms energy: -109.057006 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -484.987889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.922767 (E_RNA) where: Base-Base interactions energy: -349.549 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.405 local terms energy: -138.778860 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -472.564751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.564751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.059360 (E_RNA) where: Base-Base interactions energy: -335.555 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.774 local terms energy: -139.730555 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -423.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383978 (E_RNA) where: Base-Base interactions energy: -295.456 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.692 local terms energy: -134.236145 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -387.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009287 (E_RNA) where: Base-Base interactions energy: -259.285 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.772 local terms energy: -130.953142 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -396.314197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.121003 (E_RNA) where: Base-Base interactions energy: -272.807 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.804 local terms energy: -123.509978 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -389.551807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.551807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.159229 (E_RNA) where: Base-Base interactions energy: -259.827 where: short stacking energy: -101.502 Base-Backbone interact. energy: 0.581 local terms energy: -130.913160 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -333.257107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.992862 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -98.177 Base-Backbone interact. energy: -1.037 local terms energy: -118.320315 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 6.736 (S_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: 196 Temperature: 1.250000 Total energy: -320.210692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.210692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.888876 (E_RNA) where: Base-Base interactions energy: -211.759 where: short stacking energy: -92.875 Base-Backbone interact. energy: 0.816 local terms energy: -110.946125 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -295.404413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.404413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.247725 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -80.237 Base-Backbone interact. energy: -2.438 local terms energy: -95.150375 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -314.842171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.842171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.783475 (E_RNA) where: Base-Base interactions energy: -196.011 where: short stacking energy: -91.583 Base-Backbone interact. energy: -0.282 local terms energy: -122.491144 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -496.585489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.413119 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.818 local terms energy: -150.861917 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -470.603221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.603221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.849076 (E_RNA) where: Base-Base interactions energy: -339.421 where: short stacking energy: -134.917 Base-Backbone interact. energy: -1.143 local terms energy: -132.285130 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -424.362357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.362357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.982897 (E_RNA) where: Base-Base interactions energy: -298.279 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.729 local terms energy: -131.975430 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -396.297701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.297701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.852082 (E_RNA) where: Base-Base interactions energy: -264.303 where: short stacking energy: -119.482 Base-Backbone interact. energy: -0.876 local terms energy: -135.673868 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -373.560867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.560867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.209215 (E_RNA) where: Base-Base interactions energy: -253.887 where: short stacking energy: -112.780 Base-Backbone interact. energy: -0.808 local terms energy: -125.514353 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -363.530874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.530874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619764 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -96.863 Base-Backbone interact. energy: 0.937 local terms energy: -117.370986 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -26.657 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -335.664859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.664859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.989379 (E_RNA) where: Base-Base interactions energy: -216.947 where: short stacking energy: -89.115 Base-Backbone interact. energy: -0.895 local terms energy: -119.147407 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -312.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.475495 (E_RNA) where: Base-Base interactions energy: -208.395 where: short stacking energy: -91.690 Base-Backbone interact. energy: 0.697 local terms energy: -109.777260 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -306.989013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.989013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.203643 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -85.148 Base-Backbone interact. energy: 0.404 local terms energy: -104.747487 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -310.889272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.889272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.635235 (E_RNA) where: Base-Base interactions energy: -213.298 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.339 local terms energy: -98.998471 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -491.538013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.549268 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -136.636 Base-Backbone interact. energy: 5.810 local terms energy: -151.853235 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 2.011 (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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -489.750561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.122249 (E_RNA) where: Base-Base interactions energy: -344.139 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.915 local terms energy: -147.068703 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 2.372 (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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -406.774559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.774559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108417 (E_RNA) where: Base-Base interactions energy: -272.745 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.005 local terms energy: -134.358463 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -27.382 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: 198 Temperature: 1.050000 Total energy: -417.379457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.379457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.594726 (E_RNA) where: Base-Base interactions energy: -300.576 where: short stacking energy: -123.710 Base-Backbone interact. energy: -1.527 local terms energy: -120.491672 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -386.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217604 (E_RNA) where: Base-Base interactions energy: -255.039 where: short stacking energy: -106.959 Base-Backbone interact. energy: -1.721 local terms energy: -134.458213 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -381.577095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.577095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095299 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -112.307 Base-Backbone interact. energy: 0.843 local terms energy: -128.701760 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -341.604928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052275 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -103.438 Base-Backbone interact. energy: -1.763 local terms energy: -117.723538 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -319.022457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.022457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.758340 (E_RNA) where: Base-Base interactions energy: -205.922 where: short stacking energy: -92.426 Base-Backbone interact. energy: -1.261 local terms energy: -116.574729 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -292.846034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.846034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.389688 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -76.978 Base-Backbone interact. energy: 3.352 local terms energy: -102.854486 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -286.444632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.444632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.954616 (E_RNA) where: Base-Base interactions energy: -190.036 where: short stacking energy: -66.657 Base-Backbone interact. energy: 2.518 local terms energy: -102.435718 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -491.008835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.539036 (E_RNA) where: Base-Base interactions energy: -351.761 where: short stacking energy: -138.653 Base-Backbone interact. energy: 1.304 local terms energy: -143.081778 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -473.745201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.745201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.541130 (E_RNA) where: Base-Base interactions energy: -333.685 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.301 local terms energy: -142.554840 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -412.555250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.555250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762404 (E_RNA) where: Base-Base interactions energy: -277.666 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.442 local terms energy: -134.655097 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -34.439 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: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -414.338236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.072217 (E_RNA) where: Base-Base interactions energy: -282.024 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.037 local terms energy: -135.010840 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -368.374969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.281383 (E_RNA) where: Base-Base interactions energy: -241.565 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.947 local terms energy: -129.769054 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -337.064906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.064906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.379840 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -84.769 Base-Backbone interact. energy: -1.232 local terms energy: -123.523900 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -18.615 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -332.071298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.071298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.936764 (E_RNA) where: Base-Base interactions energy: -247.257 where: short stacking energy: -105.049 Base-Backbone interact. energy: 1.290 local terms energy: -91.969661 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -339.702329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.702329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.230861 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -103.773 Base-Backbone interact. energy: 0.857 local terms energy: -122.991060 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -315.249940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.249940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.535463 (E_RNA) where: Base-Base interactions energy: -217.223 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.234 local terms energy: -99.078214 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -281.641575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.641575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.078317 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.348 local terms energy: -105.599576 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -483.402877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.627902 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -133.030 Base-Backbone interact. energy: -0.458 local terms energy: -148.849283 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 3.225 (S_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: -482.519868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.519868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509742 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -120.127 Base-Backbone interact. energy: 1.553 local terms energy: -149.862712 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -390.795219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.795219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.065925 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -119.666 Base-Backbone interact. energy: -1.023 local terms energy: -125.182344 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -416.024677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.024677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.399364 (E_RNA) where: Base-Base interactions energy: -287.949 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.904 local terms energy: -131.546730 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -364.708466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.708466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.209045 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.278 local terms energy: -121.393768 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -348.907499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.565473 (E_RNA) where: Base-Base interactions energy: -222.783 where: short stacking energy: -96.962 Base-Backbone interact. energy: 1.405 local terms energy: -130.187781 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 2.658 (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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -342.762648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.472296 (E_RNA) where: Base-Base interactions energy: -228.621 where: short stacking energy: -95.878 Base-Backbone interact. energy: -0.976 local terms energy: -114.875421 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -318.349482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.349482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.208880 (E_RNA) where: Base-Base interactions energy: -204.360 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.681 local terms energy: -116.168249 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 2.859 (S_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: -295.112410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.112410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.807135 (E_RNA) where: Base-Base interactions energy: -194.330 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.902 local terms energy: -104.575210 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -300.735608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.735608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.695854 (E_RNA) where: Base-Base interactions energy: -207.632 where: short stacking energy: -86.278 Base-Backbone interact. energy: 3.863 local terms energy: -97.926643 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -481.159843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.159843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.032898 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -138.696 Base-Backbone interact. energy: 1.732 local terms energy: -134.928637 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -490.800765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.800765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.389669 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -137.930 Base-Backbone interact. energy: 0.830 local terms energy: -147.299630 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 2.589 (S_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: 201 Temperature: 1.000000 Total energy: -408.900435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.900435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.772152 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.425 local terms energy: -142.471653 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -418.560145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.560145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.167776 (E_RNA) where: Base-Base interactions energy: -304.600 where: short stacking energy: -126.159 Base-Backbone interact. energy: 0.370 local terms energy: -117.937694 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -370.079812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.986236 (E_RNA) where: Base-Base interactions energy: -261.653 where: short stacking energy: -112.879 Base-Backbone interact. energy: 6.441 local terms energy: -115.774096 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -351.597005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.597005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.279757 (E_RNA) where: Base-Base interactions energy: -246.467 where: short stacking energy: -96.289 Base-Backbone interact. energy: 1.537 local terms energy: -109.350594 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -332.661606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.661606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.720986 (E_RNA) where: Base-Base interactions energy: -234.602 where: short stacking energy: -91.847 Base-Backbone interact. energy: 5.532 local terms energy: -107.650719 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -312.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.810141 (E_RNA) where: Base-Base interactions energy: -208.587 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.330 local terms energy: -109.893776 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -299.443558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652390 (E_RNA) where: Base-Base interactions energy: -208.441 where: short stacking energy: -84.203 Base-Backbone interact. energy: -0.844 local terms energy: -93.366906 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -292.208287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.208287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.135513 (E_RNA) where: Base-Base interactions energy: -199.172 where: short stacking energy: -70.516 Base-Backbone interact. energy: 0.334 local terms energy: -94.297931 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -486.555408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739215 (E_RNA) where: Base-Base interactions energy: -346.418 where: short stacking energy: -136.827 Base-Backbone interact. energy: 0.599 local terms energy: -142.919884 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -486.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.487464 (E_RNA) where: Base-Base interactions energy: -342.438 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.128 local terms energy: -146.921258 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -399.339018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542682 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -124.685 Base-Backbone interact. energy: -1.010 local terms energy: -138.790038 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 5.204 (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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -412.132277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.132277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.913552 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.930 local terms energy: -129.089382 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -389.737498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.133577 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -103.985 Base-Backbone interact. energy: -1.016 local terms energy: -127.032770 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 1.396 (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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -363.831552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.831552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.369681 (E_RNA) where: Base-Base interactions energy: -231.609 where: short stacking energy: -99.211 Base-Backbone interact. energy: -0.509 local terms energy: -132.251116 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.355 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -345.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.339825 (E_RNA) where: Base-Base interactions energy: -237.956 where: short stacking energy: -96.475 Base-Backbone interact. energy: 0.297 local terms energy: -109.680137 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -343.326582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.326582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257078 (E_RNA) where: Base-Base interactions energy: -228.631 where: short stacking energy: -82.093 Base-Backbone interact. energy: -1.506 local terms energy: -117.119786 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 3.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -281.260865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.260865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.321601 (E_RNA) where: Base-Base interactions energy: -188.095 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.436 local terms energy: -98.790621 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 6.061 (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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -309.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.254010 (E_RNA) where: Base-Base interactions energy: -200.905 where: short stacking energy: -75.479 Base-Backbone interact. energy: -0.741 local terms energy: -110.608717 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -500.389460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.389460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292343 (E_RNA) where: Base-Base interactions energy: -353.673 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.331 local terms energy: -149.287839 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -489.675657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.400962 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.274 local terms energy: -145.466800 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -400.480944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.480944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.440541 (E_RNA) where: Base-Base interactions energy: -273.220 where: short stacking energy: -126.100 Base-Backbone interact. energy: -0.306 local terms energy: -133.914447 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -411.986562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.986562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.918284 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -121.734 Base-Backbone interact. energy: -0.201 local terms energy: -140.647044 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -358.664954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.124878 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -87.091 Base-Backbone interact. energy: -1.046 local terms energy: -120.818804 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -359.686237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.686237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909313 (E_RNA) where: Base-Base interactions energy: -239.734 where: short stacking energy: -90.388 Base-Backbone interact. energy: 0.920 local terms energy: -125.095745 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -324.063843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.063843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330407 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -99.896 Base-Backbone interact. energy: 0.725 local terms energy: -107.148128 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 3.267 (S_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: 203 Temperature: 1.250000 Total energy: -340.930270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.930270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022039 (E_RNA) where: Base-Base interactions energy: -231.029 where: short stacking energy: -102.100 Base-Backbone interact. energy: 0.082 local terms energy: -113.074729 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -303.834975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.834975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242674 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -82.347 Base-Backbone interact. energy: 1.373 local terms energy: -108.233134 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -270.735337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560029 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.449 local terms energy: -110.008968 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -489.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.983152 (E_RNA) where: Base-Base interactions energy: -338.497 where: short stacking energy: -129.711 Base-Backbone interact. energy: 1.819 local terms energy: -155.305572 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -472.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.894947 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.984 local terms energy: -137.080678 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -428.466035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.466035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.347579 (E_RNA) where: Base-Base interactions energy: -310.337 where: short stacking energy: -118.787 Base-Backbone interact. energy: -1.531 local terms energy: -122.479475 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -386.916215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.445697 (E_RNA) where: Base-Base interactions energy: -254.106 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.438 local terms energy: -139.901634 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 7.529 (S_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: 204 Temperature: 1.100000 Total energy: -360.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.176497 (E_RNA) where: Base-Base interactions energy: -240.884 where: short stacking energy: -92.627 Base-Backbone interact. energy: -1.241 local terms energy: -122.051730 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -382.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441637 (E_RNA) where: Base-Base interactions energy: -261.294 where: short stacking energy: -109.106 Base-Backbone interact. energy: -1.067 local terms energy: -122.080022 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -350.391894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.391894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.866182 (E_RNA) where: Base-Base interactions energy: -239.826 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.070 local terms energy: -111.110538 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -19.997 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -333.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.225283 (E_RNA) where: Base-Base interactions energy: -217.419 where: short stacking energy: -89.236 Base-Backbone interact. energy: 3.592 local terms energy: -120.398511 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -299.455221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.455221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.225704 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -87.147 Base-Backbone interact. energy: 0.435 local terms energy: -102.944388 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -21.507 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -273.567529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.567529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.640539 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -74.409 Base-Backbone interact. energy: -1.157 local terms energy: -110.235106 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 10.073 (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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -490.727399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.727399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.934997 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -133.410 Base-Backbone interact. energy: -0.294 local terms energy: -146.604614 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -477.746448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.848293 (E_RNA) where: Base-Base interactions energy: -348.081 where: short stacking energy: -133.176 Base-Backbone interact. energy: 0.317 local terms energy: -132.084247 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -436.516766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.516766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.979745 (E_RNA) where: Base-Base interactions energy: -302.694 where: short stacking energy: -130.806 Base-Backbone interact. energy: 0.105 local terms energy: -138.391156 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 4.463 (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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -366.285211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.285211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407944 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.919 local terms energy: -116.623156 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 3.123 (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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -380.492384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.492384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756591 (E_RNA) where: Base-Base interactions energy: -253.456 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.738 local terms energy: -130.561717 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -362.488006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.488006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.489419 (E_RNA) where: Base-Base interactions energy: -235.383 where: short stacking energy: -101.840 Base-Backbone interact. energy: -1.817 local terms energy: -126.289722 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -351.647204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.647204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.326963 (E_RNA) where: Base-Base interactions energy: -238.809 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.065 local terms energy: -113.452681 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -17.714 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: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -344.868277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.868277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.270763 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -95.070 Base-Backbone interact. energy: 1.259 local terms energy: -98.986900 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -12.380 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -307.644970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.644970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.910201 (E_RNA) where: Base-Base interactions energy: -199.406 where: short stacking energy: -88.108 Base-Backbone interact. energy: 0.348 local terms energy: -110.852237 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -6.535 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -296.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994158 (E_RNA) where: Base-Base interactions energy: -196.854 where: short stacking energy: -86.386 Base-Backbone interact. energy: 2.717 local terms energy: -113.856886 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -492.503666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.503666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.946046 (E_RNA) where: Base-Base interactions energy: -352.496 where: short stacking energy: -139.461 Base-Backbone interact. energy: 0.058 local terms energy: -142.508160 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -480.927225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.927225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.553352 (E_RNA) where: Base-Base interactions energy: -335.103 where: short stacking energy: -129.513 Base-Backbone interact. energy: -0.368 local terms energy: -148.081936 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -430.136120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.136120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619363 (E_RNA) where: Base-Base interactions energy: -293.967 where: short stacking energy: -118.768 Base-Backbone interact. energy: -2.253 local terms energy: -139.399316 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -391.795068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.795068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567048 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -103.240 Base-Backbone interact. energy: -2.237 local terms energy: -139.730271 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -390.440071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.240254 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -109.839 Base-Backbone interact. energy: 0.035 local terms energy: -139.534716 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -358.383969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.383969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.495901 (E_RNA) where: Base-Base interactions energy: -240.973 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.172 local terms energy: -125.351281 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 8.112 (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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -366.420934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.420934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602280 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -88.772 Base-Backbone interact. energy: 0.972 local terms energy: -126.798827 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -22.351 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -333.639408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.639408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.904711 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.665 local terms energy: -112.188735 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -323.893827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.352323 (E_RNA) where: Base-Base interactions energy: -230.470 where: short stacking energy: -96.638 Base-Backbone interact. energy: -0.417 local terms energy: -93.465577 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -16.660 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -290.689619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.689619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.666691 (E_RNA) where: Base-Base interactions energy: -192.949 where: short stacking energy: -79.410 Base-Backbone interact. energy: -2.686 local terms energy: -100.030939 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -504.036320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.036320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.261454 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -143.208 Base-Backbone interact. energy: -0.512 local terms energy: -154.159699 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -460.285983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.285983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005279 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -118.894 Base-Backbone interact. energy: -1.039 local terms energy: -139.827478 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 2.719 (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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -443.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.302824 (E_RNA) where: Base-Base interactions energy: -310.108 where: short stacking energy: -130.625 Base-Backbone interact. energy: -1.354 local terms energy: -136.840924 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -28.028 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -392.502742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.502742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.279288 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.310 local terms energy: -135.979678 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -382.091097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.091097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191042 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -135.386 Base-Backbone interact. energy: 4.945 local terms energy: -134.379463 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -357.161307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.287520 (E_RNA) where: Base-Base interactions energy: -228.190 where: short stacking energy: -96.630 Base-Backbone interact. energy: 1.763 local terms energy: -132.860535 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -327.663709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.663709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136451 (E_RNA) where: Base-Base interactions energy: -216.863 where: short stacking energy: -86.116 Base-Backbone interact. energy: -0.032 local terms energy: -112.241509 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -330.492885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.492885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.614031 (E_RNA) where: Base-Base interactions energy: -227.420 where: short stacking energy: -91.216 Base-Backbone interact. energy: -0.779 local terms energy: -106.415146 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -14.380 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -340.860072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.860072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.163494 (E_RNA) where: Base-Base interactions energy: -236.034 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.440 local terms energy: -105.689764 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -285.422963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.422963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.424898 (E_RNA) where: Base-Base interactions energy: -190.170 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.691 local terms energy: -100.563758 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 6.002 (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: 208 Temperature: 0.900000 Total energy: -491.461831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.461831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780912 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.502 local terms energy: -132.997414 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 2.319 (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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -469.676417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.676417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904611 (E_RNA) where: Base-Base interactions energy: -323.110 where: short stacking energy: -127.016 Base-Backbone interact. energy: 0.035 local terms energy: -148.829437 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -440.090238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.090238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.669158 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -132.639 Base-Backbone interact. energy: -0.767 local terms energy: -124.334252 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -375.513430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.513430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.509132 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -95.161 Base-Backbone interact. energy: 0.667 local terms energy: -132.759487 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 1.996 (S_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: 208 Temperature: 1.100000 Total energy: -380.887944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.887944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356918 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.203 local terms energy: -135.998710 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -28.355 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -374.984180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.185282 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.621 local terms energy: -122.479856 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 6.201 (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: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -342.579635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.429764 (E_RNA) where: Base-Base interactions energy: -237.242 where: short stacking energy: -108.233 Base-Backbone interact. energy: -1.817 local terms energy: -113.370685 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 9.850 (S_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: 208 Temperature: 1.250000 Total energy: -305.448654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.448654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.672234 (E_RNA) where: Base-Base interactions energy: -195.155 where: short stacking energy: -81.966 Base-Backbone interact. energy: 0.506 local terms energy: -112.023874 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -319.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.133765 (E_RNA) where: Base-Base interactions energy: -209.668 where: short stacking energy: -85.620 Base-Backbone interact. energy: -0.967 local terms energy: -113.498737 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 5.049 (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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -303.022066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.022066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.731301 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -77.042 Base-Backbone interact. energy: 1.311 local terms energy: -112.837629 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -487.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.313123 (E_RNA) where: Base-Base interactions energy: -354.440 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.266 local terms energy: -134.607965 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -444.033134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.033134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.440010 (E_RNA) where: Base-Base interactions energy: -302.202 where: short stacking energy: -131.596 Base-Backbone interact. energy: -0.809 local terms energy: -146.429095 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -465.175785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.175785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.801915 (E_RNA) where: Base-Base interactions energy: -336.498 where: short stacking energy: -124.834 Base-Backbone interact. energy: 1.063 local terms energy: -132.366852 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -386.430922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.430922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634456 (E_RNA) where: Base-Base interactions energy: -252.280 where: short stacking energy: -113.774 Base-Backbone interact. energy: 1.205 local terms energy: -136.559852 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -393.438284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276827 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -102.142 Base-Backbone interact. energy: 1.312 local terms energy: -129.783670 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 3.839 (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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -355.868747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.868747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481086 (E_RNA) where: Base-Base interactions energy: -234.464 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.444 local terms energy: -127.573405 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -350.332062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.775147 (E_RNA) where: Base-Base interactions energy: -252.154 where: short stacking energy: -94.920 Base-Backbone interact. energy: -1.830 local terms energy: -100.791086 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -329.339958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.339958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.945356 (E_RNA) where: Base-Base interactions energy: -220.647 where: short stacking energy: -84.616 Base-Backbone interact. energy: 0.107 local terms energy: -117.404635 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -298.288739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.288739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.840161 (E_RNA) where: Base-Base interactions energy: -197.724 where: short stacking energy: -79.149 Base-Backbone interact. energy: 4.194 local terms energy: -105.310226 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -299.572994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.616068 (E_RNA) where: Base-Base interactions energy: -199.943 where: short stacking energy: -85.510 Base-Backbone interact. energy: 0.238 local terms energy: -100.911307 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -493.725370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.725370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576745 (E_RNA) where: Base-Base interactions energy: -353.705 where: short stacking energy: -127.556 Base-Backbone interact. energy: -1.099 local terms energy: -141.772293 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -431.846544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.846544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.554106 (E_RNA) where: Base-Base interactions energy: -295.673 where: short stacking energy: -134.561 Base-Backbone interact. energy: 0.367 local terms energy: -143.248793 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -450.571235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.993782 (E_RNA) where: Base-Base interactions energy: -325.679 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.467 local terms energy: -126.847614 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -387.353658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.353658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982823 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -105.757 Base-Backbone interact. energy: -2.655 local terms energy: -139.610262 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -377.069226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.802906 (E_RNA) where: Base-Base interactions energy: -247.933 where: short stacking energy: -113.796 Base-Backbone interact. energy: -1.093 local terms energy: -132.776451 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -346.216934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563239 (E_RNA) where: Base-Base interactions energy: -232.920 where: short stacking energy: -105.845 Base-Backbone interact. energy: 0.475 local terms energy: -123.118264 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 9.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -366.763518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.763518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736748 (E_RNA) where: Base-Base interactions energy: -240.576 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.346 local terms energy: -127.814902 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -327.086382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.515499 (E_RNA) where: Base-Base interactions energy: -221.456 where: short stacking energy: -85.495 Base-Backbone interact. energy: 0.816 local terms energy: -109.875825 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -325.685946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.685946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.995165 (E_RNA) where: Base-Base interactions energy: -200.006 where: short stacking energy: -95.123 Base-Backbone interact. energy: 0.488 local terms energy: -127.477813 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 1.309 (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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -295.022085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.022085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306205 (E_RNA) where: Base-Base interactions energy: -200.494 where: short stacking energy: -88.381 Base-Backbone interact. energy: 3.143 local terms energy: -102.955166 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -477.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.886950 (E_RNA) where: Base-Base interactions energy: -336.598 where: short stacking energy: -123.196 Base-Backbone interact. energy: 0.312 local terms energy: -142.601075 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -483.491058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.491058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.030091 (E_RNA) where: Base-Base interactions energy: -337.343 where: short stacking energy: -134.064 Base-Backbone interact. energy: 0.874 local terms energy: -149.561043 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -433.940946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.940946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.213607 (E_RNA) where: Base-Base interactions energy: -310.059 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.180 local terms energy: -128.974898 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 5.273 (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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -392.002439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.002439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.771478 (E_RNA) where: Base-Base interactions energy: -274.120 where: short stacking energy: -113.436 Base-Backbone interact. energy: -0.477 local terms energy: -118.174452 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -21.734 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -357.739657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.739657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.172990 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -104.915 Base-Backbone interact. energy: -1.763 local terms energy: -125.138253 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -365.941071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.660619 (E_RNA) where: Base-Base interactions energy: -239.990 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.844 local terms energy: -127.826565 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -351.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173737 (E_RNA) where: Base-Base interactions energy: -237.871 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.159 local terms energy: -120.144549 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 7.111 (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: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -335.336902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.336902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.351271 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.512 local terms energy: -110.112543 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 4.014 (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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -310.022800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.022800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.786137 (E_RNA) where: Base-Base interactions energy: -197.030 where: short stacking energy: -82.599 Base-Backbone interact. energy: -0.679 local terms energy: -113.078077 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -291.798452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.798452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.102767 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -94.544 Base-Backbone interact. energy: -0.002 local terms energy: -91.328544 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -489.156934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.156934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.543780 (E_RNA) where: Base-Base interactions energy: -344.962 where: short stacking energy: -140.515 Base-Backbone interact. energy: 0.381 local terms energy: -147.962559 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 3.387 (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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -453.871880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.871880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080925 (E_RNA) where: Base-Base interactions energy: -326.166 where: short stacking energy: -122.483 Base-Backbone interact. energy: 5.809 local terms energy: -134.723157 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -408.127868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.127868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433722 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.290 local terms energy: -128.650318 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -372.078415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.078415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701874 (E_RNA) where: Base-Base interactions energy: -236.713 where: short stacking energy: -99.637 Base-Backbone interact. energy: 0.412 local terms energy: -136.400329 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -28.326 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -409.763484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.503935 (E_RNA) where: Base-Base interactions energy: -304.377 where: short stacking energy: -113.963 Base-Backbone interact. energy: -1.771 local terms energy: -110.356463 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -349.156174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.156174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.295294 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -100.462 Base-Backbone interact. energy: -2.014 local terms energy: -115.125055 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -347.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.482352 (E_RNA) where: Base-Base interactions energy: -228.974 where: short stacking energy: -101.879 Base-Backbone interact. energy: -0.412 local terms energy: -122.096301 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -326.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.987210 (E_RNA) where: Base-Base interactions energy: -226.689 where: short stacking energy: -101.729 Base-Backbone interact. energy: 0.088 local terms energy: -105.385958 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -313.172618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.172618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.204938 (E_RNA) where: Base-Base interactions energy: -202.376 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.487 local terms energy: -111.341525 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -293.989339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.989339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.243648 (E_RNA) where: Base-Base interactions energy: -197.143 where: short stacking energy: -81.218 Base-Backbone interact. energy: 1.714 local terms energy: -101.814454 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -487.632479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.632479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557047 (E_RNA) where: Base-Base interactions energy: -345.489 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.602 local terms energy: -143.466070 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -457.800850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.800850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492545 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.248 local terms energy: -133.368979 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -418.590993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.590993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.131477 (E_RNA) where: Base-Base interactions energy: -289.168 where: short stacking energy: -118.405 Base-Backbone interact. energy: -0.088 local terms energy: -133.875539 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -413.993160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.993160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.772499 (E_RNA) where: Base-Base interactions energy: -293.443 where: short stacking energy: -111.354 Base-Backbone interact. energy: -1.380 local terms energy: -126.949398 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -20.230 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -357.330096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.330096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749472 (E_RNA) where: Base-Base interactions energy: -226.703 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.755 local terms energy: -132.291103 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 2.419 (S_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: 213 Temperature: 1.150000 Total energy: -352.247184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.247184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326334 (E_RNA) where: Base-Base interactions energy: -228.615 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.861 local terms energy: -125.851047 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -345.220485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.220485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.069649 (E_RNA) where: Base-Base interactions energy: -228.948 where: short stacking energy: -100.664 Base-Backbone interact. energy: -2.529 local terms energy: -118.592669 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 4.849 (S_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: 213 Temperature: 1.250000 Total energy: -320.539687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.539687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.412051 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.525 local terms energy: -100.707078 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 7.872 (S_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: 213 Temperature: 1.300000 Total energy: -314.047576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.047576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.981290 (E_RNA) where: Base-Base interactions energy: -217.191 where: short stacking energy: -89.860 Base-Backbone interact. energy: -0.825 local terms energy: -100.965341 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -284.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.895429 (E_RNA) where: Base-Base interactions energy: -190.983 where: short stacking energy: -78.031 Base-Backbone interact. energy: 0.466 local terms energy: -96.378083 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -477.832271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.832271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.113550 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.175 local terms energy: -140.557438 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 2.281 (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: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -443.165251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.165251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.434660 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.172 local terms energy: -141.915698 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -424.022970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.022970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.758988 (E_RNA) where: Base-Base interactions energy: -289.645 where: short stacking energy: -108.733 Base-Backbone interact. energy: -1.356 local terms energy: -136.758067 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -439.028297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.028297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.655679 (E_RNA) where: Base-Base interactions energy: -306.164 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.593 local terms energy: -138.899368 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -371.334094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.106685 (E_RNA) where: Base-Base interactions energy: -243.573 where: short stacking energy: -106.026 Base-Backbone interact. energy: 0.124 local terms energy: -128.657923 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -373.221217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.221217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.039567 (E_RNA) where: Base-Base interactions energy: -248.125 where: short stacking energy: -119.863 Base-Backbone interact. energy: -1.049 local terms energy: -126.864870 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -363.782396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.401621 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.078 local terms energy: -118.367802 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -333.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.242886 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -97.293 Base-Backbone interact. energy: 3.370 local terms energy: -133.835339 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -306.426249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.193872 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -94.761 Base-Backbone interact. energy: -1.218 local terms energy: -106.169554 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -303.054551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.186432 (E_RNA) where: Base-Base interactions energy: -195.119 where: short stacking energy: -82.848 Base-Backbone interact. energy: -1.037 local terms energy: -108.030159 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -469.545533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.545533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.425565 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -128.736 Base-Backbone interact. energy: 0.595 local terms energy: -130.507028 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -459.780254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.780254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.789780 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.625 local terms energy: -144.067933 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -428.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.632196 (E_RNA) where: Base-Base interactions energy: -296.042 where: short stacking energy: -128.024 Base-Backbone interact. energy: 0.060 local terms energy: -135.649923 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -425.110186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.110186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.967551 (E_RNA) where: Base-Base interactions energy: -295.223 where: short stacking energy: -131.728 Base-Backbone interact. energy: -4.490 local terms energy: -131.254127 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -366.812508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.812508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.268629 (E_RNA) where: Base-Base interactions energy: -247.659 where: short stacking energy: -102.734 Base-Backbone interact. energy: 2.396 local terms energy: -123.005024 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 1.456 (S_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: 215 Temperature: 1.150000 Total energy: -357.040662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.040662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.840816 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.602 local terms energy: -128.587038 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -340.288844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.288844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694049 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -101.426 Base-Backbone interact. energy: -0.606 local terms energy: -103.998955 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -21.042 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -309.287308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.287308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.866750 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -98.651 Base-Backbone interact. energy: 0.812 local terms energy: -104.005064 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -19.047 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -300.800089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.800089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.790248 (E_RNA) where: Base-Base interactions energy: -194.883 where: short stacking energy: -84.056 Base-Backbone interact. energy: 2.298 local terms energy: -110.204890 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -298.463532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.463532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.761647 (E_RNA) where: Base-Base interactions energy: -199.671 where: short stacking energy: -80.765 Base-Backbone interact. energy: -1.018 local terms energy: -99.072696 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -477.974844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.974844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654772 (E_RNA) where: Base-Base interactions energy: -346.210 where: short stacking energy: -138.589 Base-Backbone interact. energy: 1.144 local terms energy: -135.588801 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 2.680 (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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -462.156667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.156667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.071775 (E_RNA) where: Base-Base interactions energy: -328.689 where: short stacking energy: -124.800 Base-Backbone interact. energy: 3.597 local terms energy: -138.980060 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -425.866962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.866962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.763243 (E_RNA) where: Base-Base interactions energy: -300.568 where: short stacking energy: -132.157 Base-Backbone interact. energy: -0.738 local terms energy: -132.456791 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -425.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.242338 (E_RNA) where: Base-Base interactions energy: -297.560 where: short stacking energy: -121.971 Base-Backbone interact. energy: 0.104 local terms energy: -128.786860 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -382.014662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.588964 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.436 local terms energy: -136.932492 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.755 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -341.345232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.345232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.602720 (E_RNA) where: Base-Base interactions energy: -230.217 where: short stacking energy: -88.259 Base-Backbone interact. energy: 4.842 local terms energy: -116.227747 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -17.646 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -331.736648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.736648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.346965 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.609 local terms energy: -111.333169 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -295.562092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.562092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.500900 (E_RNA) where: Base-Base interactions energy: -201.767 where: short stacking energy: -91.838 Base-Backbone interact. energy: -0.240 local terms energy: -98.494078 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -323.592065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.592065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.192828 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -89.441 Base-Backbone interact. energy: -1.164 local terms energy: -115.773860 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -298.930081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.930081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.369184 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -84.189 Base-Backbone interact. energy: -0.814 local terms energy: -105.710838 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -16.987 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -495.602028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.603265 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -132.439 Base-Backbone interact. energy: 0.467 local terms energy: -143.987687 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 2.001 (S_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: 217 Temperature: 0.950000 Total energy: -463.296373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.296373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.501791 (E_RNA) where: Base-Base interactions energy: -334.180 where: short stacking energy: -125.991 Base-Backbone interact. energy: -2.971 local terms energy: -128.350881 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -440.272661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.959659 (E_RNA) where: Base-Base interactions energy: -301.954 where: short stacking energy: -132.629 Base-Backbone interact. energy: -0.658 local terms energy: -142.347725 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -417.378906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.378906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666316 (E_RNA) where: Base-Base interactions energy: -284.635 where: short stacking energy: -114.837 Base-Backbone interact. energy: -2.116 local terms energy: -130.915969 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -369.538601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.538601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.638445 (E_RNA) where: Base-Base interactions energy: -233.720 where: short stacking energy: -93.748 Base-Backbone interact. energy: -1.785 local terms energy: -138.133331 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -347.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.569695 (E_RNA) where: Base-Base interactions energy: -230.540 where: short stacking energy: -101.907 Base-Backbone interact. energy: -1.882 local terms energy: -116.147300 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -341.851658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.851658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.608320 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.694 local terms energy: -122.158789 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -343.982715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.982715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.888026 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -102.744 Base-Backbone interact. energy: 3.491 local terms energy: -113.074243 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -311.515015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.125440 (E_RNA) where: Base-Base interactions energy: -199.449 where: short stacking energy: -75.322 Base-Backbone interact. energy: 1.243 local terms energy: -116.919116 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -315.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.012172 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.292 local terms energy: -105.746537 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -480.706604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.706604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.336749 (E_RNA) where: Base-Base interactions energy: -336.620 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.091 local terms energy: -146.625612 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -471.115028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.115028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676018 (E_RNA) where: Base-Base interactions energy: -336.030 where: short stacking energy: -135.293 Base-Backbone interact. energy: 5.601 local terms energy: -143.247005 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -435.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.979036 (E_RNA) where: Base-Base interactions energy: -303.949 where: short stacking energy: -121.224 Base-Backbone interact. energy: -1.744 local terms energy: -136.286255 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -399.917090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.917090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.510026 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -125.561 Base-Backbone interact. energy: -0.160 local terms energy: -136.087986 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -32.587 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -366.719544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.719544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.126672 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -104.393 Base-Backbone interact. energy: -1.604 local terms energy: -112.606401 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -343.557429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.557429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.644031 (E_RNA) where: Base-Base interactions energy: -243.450 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.745 local terms energy: -100.448904 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -11.269 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -330.108428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.108428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.188073 (E_RNA) where: Base-Base interactions energy: -214.627 where: short stacking energy: -95.773 Base-Backbone interact. energy: 0.707 local terms energy: -117.267446 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -334.454005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.454005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.756064 (E_RNA) where: Base-Base interactions energy: -215.902 where: short stacking energy: -90.664 Base-Backbone interact. energy: 0.914 local terms energy: -123.768404 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -285.567900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.567900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.475213 (E_RNA) where: Base-Base interactions energy: -183.272 where: short stacking energy: -78.884 Base-Backbone interact. energy: -0.842 local terms energy: -105.361643 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -297.599873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.599873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.233935 (E_RNA) where: Base-Base interactions energy: -192.696 where: short stacking energy: -79.931 Base-Backbone interact. energy: 1.727 local terms energy: -107.264353 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.314 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -500.525675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.525675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.635774 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -129.235 Base-Backbone interact. energy: 0.010 local terms energy: -151.993736 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -490.119740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.447566 (E_RNA) where: Base-Base interactions energy: -350.127 where: short stacking energy: -142.828 Base-Backbone interact. energy: 1.579 local terms energy: -143.899857 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -420.680396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.680396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671025 (E_RNA) where: Base-Base interactions energy: -290.864 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.943 local terms energy: -132.863974 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -385.000314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.151297 (E_RNA) where: Base-Base interactions energy: -263.386 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.532 local terms energy: -121.233955 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -26.475 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -361.014922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.014922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.354283 (E_RNA) where: Base-Base interactions energy: -242.450 where: short stacking energy: -85.884 Base-Backbone interact. energy: 2.650 local terms energy: -124.554698 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 3.339 (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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -354.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.131531 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -94.544 Base-Backbone interact. energy: -1.049 local terms energy: -120.327665 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -333.024309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.024309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.028054 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -101.554 Base-Backbone interact. energy: 1.754 local terms energy: -111.701765 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -327.991278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.991278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.080599 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -91.277 Base-Backbone interact. energy: -1.671 local terms energy: -106.450520 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -323.482292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.482292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.521529 (E_RNA) where: Base-Base interactions energy: -212.319 where: short stacking energy: -94.179 Base-Backbone interact. energy: 0.133 local terms energy: -113.335260 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -289.430423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.430423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.947365 (E_RNA) where: Base-Base interactions energy: -195.684 where: short stacking energy: -82.385 Base-Backbone interact. energy: 1.020 local terms energy: -95.283346 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -494.151638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.151638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.084581 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -132.923 Base-Backbone interact. energy: 0.086 local terms energy: -148.234525 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 1.933 (S_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: 220 Temperature: 0.950000 Total energy: -472.865953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.865953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.182796 (E_RNA) where: Base-Base interactions energy: -342.661 where: short stacking energy: -137.326 Base-Backbone interact. energy: 0.923 local terms energy: -133.444969 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 2.317 (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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -399.458829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.458829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030795 (E_RNA) where: Base-Base interactions energy: -274.086 where: short stacking energy: -116.777 Base-Backbone interact. energy: -1.408 local terms energy: -125.537070 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -408.064722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.064722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.815598 (E_RNA) where: Base-Base interactions energy: -290.793 where: short stacking energy: -120.244 Base-Backbone interact. energy: -1.535 local terms energy: -119.487002 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 3.751 (S_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: 220 Temperature: 1.100000 Total energy: -390.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.640611 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -111.124 Base-Backbone interact. energy: 1.106 local terms energy: -130.664520 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -342.519348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.519348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.130197 (E_RNA) where: Base-Base interactions energy: -218.442 where: short stacking energy: -94.224 Base-Backbone interact. energy: -1.025 local terms energy: -124.662732 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 1.611 (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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -322.655993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.655993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.611373 (E_RNA) where: Base-Base interactions energy: -217.389 where: short stacking energy: -89.054 Base-Backbone interact. energy: 1.247 local terms energy: -109.469936 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -18.725 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -319.113010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.113010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089921 (E_RNA) where: Base-Base interactions energy: -188.663 where: short stacking energy: -80.376 Base-Backbone interact. energy: -0.592 local terms energy: -132.834406 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -295.535080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.535080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.662701 (E_RNA) where: Base-Base interactions energy: -182.807 where: short stacking energy: -68.162 Base-Backbone interact. energy: -0.410 local terms energy: -113.445115 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -303.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.901520 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -78.727 Base-Backbone interact. energy: 0.556 local terms energy: -110.689059 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -488.236486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.236486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.003923 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.057 local terms energy: -140.293004 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -470.822774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.822774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383697 (E_RNA) where: Base-Base interactions energy: -339.895 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.566 local terms energy: -132.923002 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 2.561 (S_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: 221 Temperature: 1.000000 Total energy: -410.334887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.536218 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.105 local terms energy: -145.298684 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 6.201 (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: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -376.827960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.827960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776484 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -115.750 Base-Backbone interact. energy: -1.379 local terms energy: -122.770813 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -400.145839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.145839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.731005 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -115.990 Base-Backbone interact. energy: -0.525 local terms energy: -110.223763 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -334.073061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.073061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443734 (E_RNA) where: Base-Base interactions energy: -224.161 where: short stacking energy: -90.821 Base-Backbone interact. energy: -1.028 local terms energy: -110.254421 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -311.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356588 (E_RNA) where: Base-Base interactions energy: -190.374 where: short stacking energy: -83.642 Base-Backbone interact. energy: -0.366 local terms energy: -123.616525 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 3.023 (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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -335.667035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.667035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.723054 (E_RNA) where: Base-Base interactions energy: -224.302 where: short stacking energy: -87.122 Base-Backbone interact. energy: -0.312 local terms energy: -111.109560 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -21.890 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -314.726635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.726635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.515203 (E_RNA) where: Base-Base interactions energy: -200.805 where: short stacking energy: -78.054 Base-Backbone interact. energy: -0.808 local terms energy: -115.902336 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 2.789 (S_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: 221 Temperature: 1.350000 Total energy: -322.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.012043 (E_RNA) where: Base-Base interactions energy: -215.218 where: short stacking energy: -95.005 Base-Backbone interact. energy: -0.568 local terms energy: -108.225437 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -484.833994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.204367 (E_RNA) where: Base-Base interactions energy: -333.307 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.699 local terms energy: -153.198166 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -464.166481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.570011 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -131.980 Base-Backbone interact. energy: 0.037 local terms energy: -138.843102 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -389.132921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.634826 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -107.508 Base-Backbone interact. energy: -1.483 local terms energy: -142.507010 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -28.024 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -396.035331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.035331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731900 (E_RNA) where: Base-Base interactions energy: -258.096 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.709 local terms energy: -145.926570 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -402.906566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.906566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.043774 (E_RNA) where: Base-Base interactions energy: -285.563 where: short stacking energy: -115.853 Base-Backbone interact. energy: 0.406 local terms energy: -123.887086 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -371.274558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422235 (E_RNA) where: Base-Base interactions energy: -240.130 where: short stacking energy: -109.707 Base-Backbone interact. energy: -0.634 local terms energy: -131.657998 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -321.900230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.161716 (E_RNA) where: Base-Base interactions energy: -203.095 where: short stacking energy: -82.089 Base-Backbone interact. energy: 0.571 local terms energy: -119.637592 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -299.670169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.670169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.320967 (E_RNA) where: Base-Base interactions energy: -202.933 where: short stacking energy: -99.595 Base-Backbone interact. energy: -0.833 local terms energy: -99.554775 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -329.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.293775 (E_RNA) where: Base-Base interactions energy: -228.498 where: short stacking energy: -99.766 Base-Backbone interact. energy: 8.784 local terms energy: -110.579501 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -23.353 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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -329.778573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.778573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956981 (E_RNA) where: Base-Base interactions energy: -230.749 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.952 local terms energy: -101.255348 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -497.667772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.667772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.919947 (E_RNA) where: Base-Base interactions energy: -354.513 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.025 local terms energy: -145.382060 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 2.252 (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: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -463.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.609279 (E_RNA) where: Base-Base interactions energy: -321.878 where: short stacking energy: -112.559 Base-Backbone interact. energy: 3.288 local terms energy: -147.019172 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 1.743 (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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -402.957280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.957280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.578984 (E_RNA) where: Base-Base interactions energy: -276.469 where: short stacking energy: -119.483 Base-Backbone interact. energy: 5.058 local terms energy: -132.167495 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -417.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.755676 (E_RNA) where: Base-Base interactions energy: -288.331 where: short stacking energy: -121.647 Base-Backbone interact. energy: 0.015 local terms energy: -135.439800 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 6.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -406.766873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.766873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.605683 (E_RNA) where: Base-Base interactions energy: -276.173 where: short stacking energy: -113.944 Base-Backbone interact. energy: -0.751 local terms energy: -134.680784 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 4.839 (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: 223 Temperature: 1.150000 Total energy: -342.814441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.814441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783810 (E_RNA) where: Base-Base interactions energy: -221.337 where: short stacking energy: -101.753 Base-Backbone interact. energy: -1.068 local terms energy: -121.379101 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -343.296033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.296033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816869 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -100.332 Base-Backbone interact. energy: -1.812 local terms energy: -123.754564 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -359.084220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.319548 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -95.153 Base-Backbone interact. energy: -0.171 local terms energy: -108.089913 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -20.783 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -290.654473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.654473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.856639 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.948 local terms energy: -100.859448 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -19.391 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -301.244558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.244558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.845605 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -85.172 Base-Backbone interact. energy: 3.238 local terms energy: -102.998057 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -17.718 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -491.573492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.573492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.834624 (E_RNA) where: Base-Base interactions energy: -360.034 where: short stacking energy: -128.077 Base-Backbone interact. energy: 1.612 local terms energy: -135.412722 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -476.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.022309 (E_RNA) where: Base-Base interactions energy: -334.176 where: short stacking energy: -122.740 Base-Backbone interact. energy: 1.289 local terms energy: -146.134903 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 2.289 (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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -425.328004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.328004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.595096 (E_RNA) where: Base-Base interactions energy: -288.323 where: short stacking energy: -132.090 Base-Backbone interact. energy: -0.653 local terms energy: -142.619217 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -393.348677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.348677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.429908 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -123.275 Base-Backbone interact. energy: 1.765 local terms energy: -115.576816 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -29.670 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -420.654830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.654830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.915999 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -125.031 Base-Backbone interact. energy: -1.597 local terms energy: -134.849049 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -333.166329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.262498 (E_RNA) where: Base-Base interactions energy: -219.561 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.067 local terms energy: -115.634506 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 2.096 (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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -355.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497250 (E_RNA) where: Base-Base interactions energy: -246.615 where: short stacking energy: -104.803 Base-Backbone interact. energy: 5.000 local terms energy: -113.881912 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -24.894 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: 224 Temperature: 1.250000 Total energy: -336.250973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.108838 (E_RNA) where: Base-Base interactions energy: -224.201 where: short stacking energy: -88.923 Base-Backbone interact. energy: -1.094 local terms energy: -115.813780 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -314.134577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.134577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.537175 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -96.088 Base-Backbone interact. energy: 2.012 local terms energy: -104.102558 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -18.547 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -291.419559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.419559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.727619 (E_RNA) where: Base-Base interactions energy: -195.064 where: short stacking energy: -82.238 Base-Backbone interact. energy: -1.646 local terms energy: -103.017117 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -495.252862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.931406 (E_RNA) where: Base-Base interactions energy: -350.737 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.865 local terms energy: -146.329548 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -462.882885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078941 (E_RNA) where: Base-Base interactions energy: -316.222 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.267 local terms energy: -148.590778 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 2.196 (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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -422.656285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.481682 (E_RNA) where: Base-Base interactions energy: -287.351 where: short stacking energy: -127.392 Base-Backbone interact. energy: -1.886 local terms energy: -137.244307 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 3.825 (S_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: 225 Temperature: 1.050000 Total energy: -400.165927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717446 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -122.950 Base-Backbone interact. energy: 1.416 local terms energy: -132.491600 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -410.963686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.185614 (E_RNA) where: Base-Base interactions energy: -279.996 where: short stacking energy: -105.603 Base-Backbone interact. energy: 1.977 local terms energy: -138.166770 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 5.222 (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: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -349.952970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.952970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.436341 (E_RNA) where: Base-Base interactions energy: -215.367 where: short stacking energy: -86.861 Base-Backbone interact. energy: -0.343 local terms energy: -134.726055 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -23.730 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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -351.794890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.794890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.300280 (E_RNA) where: Base-Base interactions energy: -239.411 where: short stacking energy: -104.870 Base-Backbone interact. energy: 0.140 local terms energy: -118.029407 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -328.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.495816 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -93.083 Base-Backbone interact. energy: 2.613 local terms energy: -112.412407 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -311.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.173168 (E_RNA) where: Base-Base interactions energy: -210.252 where: short stacking energy: -89.604 Base-Backbone interact. energy: 3.780 local terms energy: -105.701096 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -21.005 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: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -282.625819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.625819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.730231 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.198 local terms energy: -112.875708 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 3.104 (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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -492.643775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.330611 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -125.520 Base-Backbone interact. energy: -1.772 local terms energy: -139.961635 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -454.357443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.847428 (E_RNA) where: Base-Base interactions energy: -325.595 where: short stacking energy: -122.144 Base-Backbone interact. energy: 2.491 local terms energy: -133.744013 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -427.942928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.942928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.414716 (E_RNA) where: Base-Base interactions energy: -289.634 where: short stacking energy: -125.141 Base-Backbone interact. energy: -2.433 local terms energy: -140.347815 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -387.284528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663583 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -111.620 Base-Backbone interact. energy: 1.276 local terms energy: -139.045176 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 6.379 (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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -430.758196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.758196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.372640 (E_RNA) where: Base-Base interactions energy: -305.443 where: short stacking energy: -125.356 Base-Backbone interact. energy: -2.294 local terms energy: -131.635555 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 8.614 (S_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: -347.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.265885 (E_RNA) where: Base-Base interactions energy: -237.184 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.464 local terms energy: -111.618588 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -363.399480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.399480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.610949 (E_RNA) where: Base-Base interactions energy: -241.414 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.684 local terms energy: -125.513366 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 4.211 (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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -330.220434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.295088 (E_RNA) where: Base-Base interactions energy: -214.124 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.058 local terms energy: -117.113553 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -307.109571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.109571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.362699 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.904 local terms energy: -104.241646 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -299.898302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.898302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.234852 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -90.355 Base-Backbone interact. energy: -1.881 local terms energy: -107.279359 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -496.799234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.799234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752709 (E_RNA) where: Base-Base interactions energy: -350.093 where: short stacking energy: -125.210 Base-Backbone interact. energy: 0.930 local terms energy: -151.589768 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -474.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.874133 (E_RNA) where: Base-Base interactions energy: -332.735 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.273 local terms energy: -143.866327 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -411.620233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.620233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.943938 (E_RNA) where: Base-Base interactions energy: -275.776 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.788 local terms energy: -140.379492 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -409.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.561045 (E_RNA) where: Base-Base interactions energy: -284.702 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.695 local terms energy: -134.164068 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 9.931 (S_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: 227 Temperature: 1.100000 Total energy: -367.946401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.946401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438806 (E_RNA) where: Base-Base interactions energy: -236.607 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.826 local terms energy: -138.006447 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -364.556637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.556637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.611167 (E_RNA) where: Base-Base interactions energy: -227.678 where: short stacking energy: -112.945 Base-Backbone interact. energy: -1.209 local terms energy: -142.723876 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 7.055 (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: 227 Temperature: 1.200000 Total energy: -329.686929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.686929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.010751 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -85.922 Base-Backbone interact. energy: 1.411 local terms energy: -122.683905 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -20.572 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -324.435975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.435975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.003308 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -100.544 Base-Backbone interact. energy: 1.262 local terms energy: -96.430628 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -19.483 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -303.248686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.248686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.938869 (E_RNA) where: Base-Base interactions energy: -203.066 where: short stacking energy: -89.430 Base-Backbone interact. energy: -0.297 local terms energy: -103.576477 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -301.214354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.214354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.838799 (E_RNA) where: Base-Base interactions energy: -205.738 where: short stacking energy: -82.091 Base-Backbone interact. energy: 0.151 local terms energy: -106.251825 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -11.742 Dist. restrs. and SS energy: 10.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -497.918628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.918628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.743938 (E_RNA) where: Base-Base interactions energy: -352.334 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.378 local terms energy: -147.031308 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.825 (S_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: 228 Temperature: 0.950000 Total energy: -471.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.189402 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -118.977 Base-Backbone interact. energy: 1.539 local terms energy: -138.050150 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 2.240 (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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -420.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.451797 (E_RNA) where: Base-Base interactions energy: -290.596 where: short stacking energy: -123.628 Base-Backbone interact. energy: 0.493 local terms energy: -134.349225 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -398.105723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.105723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.328544 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.807 local terms energy: -137.434364 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 8.223 (S_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: 228 Temperature: 1.100000 Total energy: -388.462939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633518 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.310 local terms energy: -134.977909 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -29.917 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -350.571090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.230300 (E_RNA) where: Base-Base interactions energy: -232.555 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.863 local terms energy: -123.813030 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 6.659 (S_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: 228 Temperature: 1.200000 Total energy: -337.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.500907 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.644 local terms energy: -118.816411 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -24.256 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: 228 Temperature: 1.250000 Total energy: -343.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308121 (E_RNA) where: Base-Base interactions energy: -228.073 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.856 local terms energy: -116.379230 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -327.269312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.269312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693378 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -95.905 Base-Backbone interact. energy: -0.602 local terms energy: -126.471226 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -306.966037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.966037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.250673 (E_RNA) where: Base-Base interactions energy: -201.685 where: short stacking energy: -79.759 Base-Backbone interact. energy: -1.344 local terms energy: -111.221372 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 7.285 (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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -507.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510750 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -138.740 Base-Backbone interact. energy: 0.017 local terms energy: -149.395571 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -473.662141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.662141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.044917 (E_RNA) where: Base-Base interactions energy: -344.183 where: short stacking energy: -120.436 Base-Backbone interact. energy: -0.306 local terms energy: -131.555780 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 2.383 (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: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -402.209812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.209812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.572165 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -113.744 Base-Backbone interact. energy: 0.102 local terms energy: -139.573156 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 4.362 (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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -387.721229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.721229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.339044 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -112.299 Base-Backbone interact. energy: 0.110 local terms energy: -129.112387 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -21.588 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -365.047898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.183860 (E_RNA) where: Base-Base interactions energy: -237.967 where: short stacking energy: -110.945 Base-Backbone interact. energy: 0.822 local terms energy: -131.038357 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -363.419370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.419370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.724301 (E_RNA) where: Base-Base interactions energy: -237.046 where: short stacking energy: -111.506 Base-Backbone interact. energy: -1.335 local terms energy: -131.342761 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 6.305 (S_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: 229 Temperature: 1.200000 Total energy: -339.205457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.205457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.513064 (E_RNA) where: Base-Base interactions energy: -216.428 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.315 local terms energy: -122.769256 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -26.743 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -343.455247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.455247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.159269 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -100.675 Base-Backbone interact. energy: -0.602 local terms energy: -101.172947 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -314.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.564551 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.616 local terms energy: -111.153931 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -297.077803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.077803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.012743 (E_RNA) where: Base-Base interactions energy: -191.655 where: short stacking energy: -86.883 Base-Backbone interact. energy: -1.099 local terms energy: -108.258423 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -507.690246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.690246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.709086 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.551 local terms energy: -150.277854 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 3.019 (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: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -485.368393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.368393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.029099 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -131.930 Base-Backbone interact. energy: -1.266 local terms energy: -134.650007 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -419.294037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.793203 (E_RNA) where: Base-Base interactions energy: -279.479 where: short stacking energy: -124.603 Base-Backbone interact. energy: -0.725 local terms energy: -146.588988 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 7.499 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -375.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.401838 (E_RNA) where: Base-Base interactions energy: -248.112 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.938 local terms energy: -132.351320 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -365.099473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989124 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -106.395 Base-Backbone interact. energy: -1.256 local terms energy: -124.973729 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -362.797683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.797683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277297 (E_RNA) where: Base-Base interactions energy: -246.192 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.201 local terms energy: -123.884034 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -27.337 Dist. restrs. and SS energy: 7.480 (S_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: 230 Temperature: 1.200000 Total energy: -361.847373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.847373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.364264 (E_RNA) where: Base-Base interactions energy: -247.829 where: short stacking energy: -106.738 Base-Backbone interact. energy: 0.884 local terms energy: -122.419616 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -326.226250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.226250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.682898 (E_RNA) where: Base-Base interactions energy: -215.719 where: short stacking energy: -85.158 Base-Backbone interact. energy: 1.217 local terms energy: -113.180273 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -321.296589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.296589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.196012 (E_RNA) where: Base-Base interactions energy: -219.768 where: short stacking energy: -103.374 Base-Backbone interact. energy: -1.510 local terms energy: -105.917248 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. 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: -309.291880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.291880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146104 (E_RNA) where: Base-Base interactions energy: -201.638 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.984 local terms energy: -109.523664 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -508.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.928856 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -139.531 Base-Backbone interact. energy: 4.928 local terms energy: -139.164976 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 2.986 (S_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: 231 Temperature: 0.950000 Total energy: -484.587002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.587002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689507 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -132.401 Base-Backbone interact. energy: -0.678 local terms energy: -141.492797 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -431.513689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.513689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.657545 (E_RNA) where: Base-Base interactions energy: -292.814 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.900 local terms energy: -141.942823 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -396.377285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.034244 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -128.429 Base-Backbone interact. energy: 0.068 local terms energy: -143.190263 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -368.043785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.043785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.937051 (E_RNA) where: Base-Base interactions energy: -254.758 where: short stacking energy: -106.330 Base-Backbone interact. energy: -0.292 local terms energy: -119.886964 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -376.203046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.951711 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -105.551 Base-Backbone interact. energy: -1.993 local terms energy: -126.539926 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 7.749 (S_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: 231 Temperature: 1.200000 Total energy: -362.103505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.519844 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -100.220 Base-Backbone interact. energy: -1.556 local terms energy: -123.588417 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -349.518510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.518510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.720895 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -79.060 Base-Backbone interact. energy: -1.327 local terms energy: -110.219513 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -324.769476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.769476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.172551 (E_RNA) where: Base-Base interactions energy: -217.860 where: short stacking energy: -102.780 Base-Backbone interact. energy: -1.340 local terms energy: -108.972209 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. 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: -317.533858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.533858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.967318 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -93.968 Base-Backbone interact. energy: 2.197 local terms energy: -104.119169 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -492.480031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.480031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403939 (E_RNA) where: Base-Base interactions energy: -350.040 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.292 local terms energy: -145.072151 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -482.255430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.964289 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -122.800 Base-Backbone interact. energy: 1.579 local terms energy: -121.519749 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 1.709 (S_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: 232 Temperature: 1.000000 Total energy: -431.579812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.579812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.417541 (E_RNA) where: Base-Base interactions energy: -305.466 where: short stacking energy: -124.690 Base-Backbone interact. energy: -3.600 local terms energy: -128.351732 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -398.641904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.641904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.040458 (E_RNA) where: Base-Base interactions energy: -266.274 where: short stacking energy: -129.246 Base-Backbone interact. energy: 1.634 local terms energy: -142.400319 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -382.036980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.036980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.617173 (E_RNA) where: Base-Base interactions energy: -261.020 where: short stacking energy: -108.749 Base-Backbone interact. energy: -1.066 local terms energy: -127.530772 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 7.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -358.664071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.470754 (E_RNA) where: Base-Base interactions energy: -240.306 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.451 local terms energy: -123.713812 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -347.069601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.069601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584097 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.971 local terms energy: -124.295983 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -26.487 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -331.001089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.001089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524534 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -90.031 Base-Backbone interact. energy: -1.811 local terms energy: -98.612457 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 7.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -328.634459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.634459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.882374 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -103.151 Base-Backbone interact. energy: -0.386 local terms energy: -111.868681 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -18.941 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -304.629887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.629887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879635 (E_RNA) where: Base-Base interactions energy: -203.059 where: short stacking energy: -75.999 Base-Backbone interact. energy: -0.482 local terms energy: -103.338067 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -499.468592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023230 (E_RNA) where: Base-Base interactions energy: -350.608 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.252 local terms energy: -151.163895 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -508.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.580823 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -130.506 Base-Backbone interact. energy: 2.431 local terms energy: -154.619752 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 2.457 (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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -417.257151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.257151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224558 (E_RNA) where: Base-Base interactions energy: -290.446 where: short stacking energy: -131.907 Base-Backbone interact. energy: -1.535 local terms energy: -132.243833 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -416.268747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.268747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.271080 (E_RNA) where: Base-Base interactions energy: -283.214 where: short stacking energy: -134.111 Base-Backbone interact. energy: -0.545 local terms energy: -139.511937 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 7.002 (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: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -409.878706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.878706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.089567 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.437 local terms energy: -146.281615 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 8.211 (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: 233 Temperature: 1.150000 Total energy: -376.915682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.915682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.286429 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -109.114 Base-Backbone interact. energy: 0.205 local terms energy: -119.841666 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -333.812288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.812288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.952326 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -104.117 Base-Backbone interact. energy: -0.694 local terms energy: -107.733133 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -338.588461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.588461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.168591 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.462 local terms energy: -110.217995 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -20.397 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -308.303983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.562920 (E_RNA) where: Base-Base interactions energy: -206.908 where: short stacking energy: -86.180 Base-Backbone interact. energy: 5.141 local terms energy: -107.795673 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -291.002490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.002490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.812977 (E_RNA) where: Base-Base interactions energy: -178.905 where: short stacking energy: -75.732 Base-Backbone interact. energy: -0.818 local terms energy: -113.089439 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -500.027100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.027100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.234200 (E_RNA) where: Base-Base interactions energy: -352.241 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.411 local terms energy: -151.404262 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -488.473448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.718770 (E_RNA) where: Base-Base interactions energy: -348.536 where: short stacking energy: -137.181 Base-Backbone interact. energy: 0.589 local terms energy: -143.771560 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -411.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799315 (E_RNA) where: Base-Base interactions energy: -283.166 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.965 local terms energy: -135.668940 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 8.714 (S_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: 234 Temperature: 1.050000 Total energy: -387.696174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.811984 (E_RNA) where: Base-Base interactions energy: -262.533 where: short stacking energy: -106.901 Base-Backbone interact. energy: -1.505 local terms energy: -129.774479 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -373.034137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695324 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -111.694 Base-Backbone interact. energy: -0.093 local terms energy: -127.086290 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -367.598500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.462503 (E_RNA) where: Base-Base interactions energy: -238.925 where: short stacking energy: -104.302 Base-Backbone interact. energy: -2.363 local terms energy: -130.175043 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -344.946215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.946215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.801567 (E_RNA) where: Base-Base interactions energy: -244.348 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.132 local terms energy: -101.321526 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -327.702098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.702098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.158337 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -98.690 Base-Backbone interact. energy: -1.272 local terms energy: -118.053565 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 9.456 (S_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: 234 Temperature: 1.300000 Total energy: -307.869736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.869736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.737946 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.103 local terms energy: -98.712248 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -283.323322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.323322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.492265 (E_RNA) where: Base-Base interactions energy: -190.408 where: short stacking energy: -68.059 Base-Backbone interact. energy: 5.394 local terms energy: -100.478913 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -496.122106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.475792 (E_RNA) where: Base-Base interactions energy: -352.328 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.966 local terms energy: -146.182046 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 3.354 (S_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: 235 Temperature: 0.950000 Total energy: -486.478407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.478407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876294 (E_RNA) where: Base-Base interactions energy: -346.068 where: short stacking energy: -139.903 Base-Backbone interact. energy: 4.870 local terms energy: -147.678202 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -421.140421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.140421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523580 (E_RNA) where: Base-Base interactions energy: -286.334 where: short stacking energy: -131.245 Base-Backbone interact. energy: 0.047 local terms energy: -139.236594 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -379.835899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.835899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.246840 (E_RNA) where: Base-Base interactions energy: -255.771 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.290 local terms energy: -125.185859 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -395.120505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.120505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.624895 (E_RNA) where: Base-Base interactions energy: -269.234 where: short stacking energy: -116.008 Base-Backbone interact. energy: 0.021 local terms energy: -131.412475 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -368.450166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.450166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.094373 (E_RNA) where: Base-Base interactions energy: -246.816 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.439 local terms energy: -122.717649 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -336.975950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.975950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.859992 (E_RNA) where: Base-Base interactions energy: -217.540 where: short stacking energy: -100.904 Base-Backbone interact. energy: -0.395 local terms energy: -122.924796 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -331.931549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.066850 (E_RNA) where: Base-Base interactions energy: -214.949 where: short stacking energy: -92.222 Base-Backbone interact. energy: 2.174 local terms energy: -124.291039 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -304.705458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.705458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.132637 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -94.638 Base-Backbone interact. energy: -1.500 local terms energy: -107.379386 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 8.427 (S_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: 235 Temperature: 1.350000 Total energy: -295.799679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.582618 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -92.193 Base-Backbone interact. energy: -1.600 local terms energy: -105.295725 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -21.110 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -498.244580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.244580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.088731 (E_RNA) where: Base-Base interactions energy: -351.920 where: short stacking energy: -138.630 Base-Backbone interact. energy: -0.243 local terms energy: -148.925129 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 2.844 (S_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: 236 Temperature: 0.950000 Total energy: -487.548452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.723272 (E_RNA) where: Base-Base interactions energy: -346.462 where: short stacking energy: -129.653 Base-Backbone interact. energy: 3.005 local terms energy: -146.266877 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -426.495566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.495566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.459968 (E_RNA) where: Base-Base interactions energy: -299.032 where: short stacking energy: -114.722 Base-Backbone interact. energy: -2.240 local terms energy: -129.188498 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -399.328559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.328559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.704576 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -111.661 Base-Backbone interact. energy: -1.008 local terms energy: -136.310523 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -25.133 Dist. restrs. and SS energy: 4.376 (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: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -382.119636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.119636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.214666 (E_RNA) where: Base-Base interactions energy: -257.684 where: short stacking energy: -107.533 Base-Backbone interact. energy: 0.643 local terms energy: -127.173978 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.540 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -337.062276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.062276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718595 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -89.999 Base-Backbone interact. energy: -1.322 local terms energy: -124.479893 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -338.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.395759 (E_RNA) where: Base-Base interactions energy: -213.800 where: short stacking energy: -88.493 Base-Backbone interact. energy: -1.202 local terms energy: -125.393460 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -327.672037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.672037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.328596 (E_RNA) where: Base-Base interactions energy: -219.325 where: short stacking energy: -88.045 Base-Backbone interact. energy: -1.339 local terms energy: -113.664098 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -300.717704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.717704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.648047 (E_RNA) where: Base-Base interactions energy: -188.470 where: short stacking energy: -72.848 Base-Backbone interact. energy: -1.122 local terms energy: -114.056412 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -297.112890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.112890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.010029 (E_RNA) where: Base-Base interactions energy: -198.179 where: short stacking energy: -81.480 Base-Backbone interact. energy: -1.369 local terms energy: -101.462581 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -492.453963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.453963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302518 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -140.655 Base-Backbone interact. energy: 2.414 local terms energy: -150.361982 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -496.773288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.773288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.088052 (E_RNA) where: Base-Base interactions energy: -355.923 where: short stacking energy: -139.138 Base-Backbone interact. energy: -1.164 local terms energy: -142.001469 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -437.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717534 (E_RNA) where: Base-Base interactions energy: -310.066 where: short stacking energy: -119.276 Base-Backbone interact. energy: -1.004 local terms energy: -132.648365 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -408.359703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274884 (E_RNA) where: Base-Base interactions energy: -280.555 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.836 local terms energy: -132.884732 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -374.641938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830733 (E_RNA) where: Base-Base interactions energy: -250.800 where: short stacking energy: -108.827 Base-Backbone interact. energy: 0.942 local terms energy: -129.972488 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -347.080468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.080468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.068211 (E_RNA) where: Base-Base interactions energy: -229.340 where: short stacking energy: -95.290 Base-Backbone interact. energy: 0.148 local terms energy: -118.875803 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -341.467759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.467759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.046965 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -98.705 Base-Backbone interact. energy: -1.697 local terms energy: -115.574520 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 8.579 (S_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: 237 Temperature: 1.250000 Total energy: -305.834227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.834227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.781926 (E_RNA) where: Base-Base interactions energy: -194.505 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.237 local terms energy: -119.039443 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -326.072820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502341 (E_RNA) where: Base-Base interactions energy: -221.691 where: short stacking energy: -100.615 Base-Backbone interact. energy: -1.150 local terms energy: -110.661690 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 7.430 (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: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -326.437171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.869846 (E_RNA) where: Base-Base interactions energy: -213.253 where: short stacking energy: -94.630 Base-Backbone interact. energy: 3.916 local terms energy: -128.532999 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 11.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -499.806549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.050902 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -134.534 Base-Backbone interact. energy: 1.842 local terms energy: -144.839849 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -479.328907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439023 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -137.228 Base-Backbone interact. energy: -1.012 local terms energy: -152.105541 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -441.771455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.771455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491378 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -122.021 Base-Backbone interact. energy: -0.989 local terms energy: -132.980507 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -404.973240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.973240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.436629 (E_RNA) where: Base-Base interactions energy: -294.328 where: short stacking energy: -112.245 Base-Backbone interact. energy: -1.139 local terms energy: -118.968936 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 9.463 (S_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: 238 Temperature: 1.100000 Total energy: -396.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769696 (E_RNA) where: Base-Base interactions energy: -260.224 where: short stacking energy: -125.359 Base-Backbone interact. energy: -0.686 local terms energy: -141.859360 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -380.878825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.878825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.485130 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -106.974 Base-Backbone interact. energy: 4.413 local terms energy: -119.493476 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -332.454805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.454805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996694 (E_RNA) where: Base-Base interactions energy: -226.316 where: short stacking energy: -95.273 Base-Backbone interact. energy: 1.509 local terms energy: -110.189843 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -303.201703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.201703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.251157 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -83.711 Base-Backbone interact. energy: -0.303 local terms energy: -101.160366 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 5.049 (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: 238 Temperature: 1.300000 Total energy: -293.946833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.946833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.898094 (E_RNA) where: Base-Base interactions energy: -195.268 where: short stacking energy: -79.675 Base-Backbone interact. energy: 3.852 local terms energy: -105.482205 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -291.964499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.964499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.595592 (E_RNA) where: Base-Base interactions energy: -187.030 where: short stacking energy: -84.438 Base-Backbone interact. energy: 0.351 local terms energy: -107.916652 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -495.809694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.576129 (E_RNA) where: Base-Base interactions energy: -347.582 where: short stacking energy: -128.737 Base-Backbone interact. energy: -2.406 local terms energy: -148.588184 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -476.047443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.047443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.587218 (E_RNA) where: Base-Base interactions energy: -328.181 where: short stacking energy: -130.411 Base-Backbone interact. energy: -1.147 local terms energy: -149.258833 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -431.705925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.705925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.171715 (E_RNA) where: Base-Base interactions energy: -305.021 where: short stacking energy: -130.929 Base-Backbone interact. energy: -1.190 local terms energy: -130.959843 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -394.538101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.538101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.124725 (E_RNA) where: Base-Base interactions energy: -274.773 where: short stacking energy: -109.007 Base-Backbone interact. energy: -1.920 local terms energy: -125.431888 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -388.041954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.041954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.189096 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -113.613 Base-Backbone interact. energy: 1.244 local terms energy: -135.377977 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -368.642976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.642976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.039865 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.900 local terms energy: -138.655861 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -29.448 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -351.963619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.963619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.872646 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -107.990 Base-Backbone interact. energy: 6.227 local terms energy: -122.688941 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -317.653610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.653610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508233 (E_RNA) where: Base-Base interactions energy: -207.542 where: short stacking energy: -89.144 Base-Backbone interact. energy: -1.068 local terms energy: -114.897798 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -302.961170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.961170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.661585 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -86.046 Base-Backbone interact. energy: 1.424 local terms energy: -96.232396 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -287.649129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.649129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.958597 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -77.002 Base-Backbone interact. energy: -1.414 local terms energy: -103.289086 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -483.899878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497341 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -135.819 Base-Backbone interact. energy: 0.114 local terms energy: -142.327351 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -487.187233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.589793 (E_RNA) where: Base-Base interactions energy: -346.483 where: short stacking energy: -133.179 Base-Backbone interact. energy: 1.321 local terms energy: -144.427437 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -438.396320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.396320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.200750 (E_RNA) where: Base-Base interactions energy: -308.778 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.031 local terms energy: -134.391722 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -396.544426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.544426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.167318 (E_RNA) where: Base-Base interactions energy: -277.474 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.606 local terms energy: -126.086571 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 7.623 (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: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -386.524530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575582 (E_RNA) where: Base-Base interactions energy: -256.624 where: short stacking energy: -102.777 Base-Backbone interact. energy: -1.240 local terms energy: -136.711081 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 8.051 (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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -365.938397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.938397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.431184 (E_RNA) where: Base-Base interactions energy: -236.748 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.906 local terms energy: -128.777791 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -326.740583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.740583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.141907 (E_RNA) where: Base-Base interactions energy: -226.018 where: short stacking energy: -93.372 Base-Backbone interact. energy: 1.361 local terms energy: -103.484639 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -341.765310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.765310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.943430 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -106.353 Base-Backbone interact. energy: -1.750 local terms energy: -115.490003 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -294.053099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.053099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696322 (E_RNA) where: Base-Base interactions energy: -194.028 where: short stacking energy: -87.491 Base-Backbone interact. energy: -0.506 local terms energy: -102.162503 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -297.203014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.203014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.908808 (E_RNA) where: Base-Base interactions energy: -210.408 where: short stacking energy: -78.733 Base-Backbone interact. energy: 0.944 local terms energy: -91.444611 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -474.707089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.707089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.436444 (E_RNA) where: Base-Base interactions energy: -334.927 where: short stacking energy: -130.953 Base-Backbone interact. energy: 1.015 local terms energy: -144.523802 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -489.946102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.946102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.540872 (E_RNA) where: Base-Base interactions energy: -345.007 where: short stacking energy: -135.956 Base-Backbone interact. energy: -0.463 local terms energy: -147.070357 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -423.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.694984 (E_RNA) where: Base-Base interactions energy: -303.753 where: short stacking energy: -130.606 Base-Backbone interact. energy: 0.042 local terms energy: -125.984414 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -407.422575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.422575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.213808 (E_RNA) where: Base-Base interactions energy: -284.974 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.390 local terms energy: -122.849578 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -356.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.153551 (E_RNA) where: Base-Base interactions energy: -222.935 where: short stacking energy: -98.658 Base-Backbone interact. energy: -1.652 local terms energy: -136.566356 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -335.076108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.076108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.631942 (E_RNA) where: Base-Base interactions energy: -215.892 where: short stacking energy: -85.827 Base-Backbone interact. energy: 0.805 local terms energy: -120.545275 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -337.358161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.358161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.348198 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -94.611 Base-Backbone interact. energy: 2.926 local terms energy: -117.538218 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -320.949081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.949081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.959205 (E_RNA) where: Base-Base interactions energy: -215.959 where: short stacking energy: -93.072 Base-Backbone interact. energy: -0.721 local terms energy: -105.278788 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -317.774261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.774261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.220982 (E_RNA) where: Base-Base interactions energy: -213.395 where: short stacking energy: -100.934 Base-Backbone interact. energy: -1.654 local terms energy: -107.171877 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 4.447 (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: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -301.594157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.594157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.174161 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -90.001 Base-Backbone interact. energy: 0.041 local terms energy: -104.887892 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -479.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.602858 (E_RNA) where: Base-Base interactions energy: -343.380 where: short stacking energy: -117.142 Base-Backbone interact. energy: 1.510 local terms energy: -139.732834 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -478.887330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642824 (E_RNA) where: Base-Base interactions energy: -341.133 where: short stacking energy: -122.368 Base-Backbone interact. energy: 3.908 local terms energy: -145.418444 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 3.755 (S_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: 242 Temperature: 1.000000 Total energy: -422.797807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.797807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.033029 (E_RNA) where: Base-Base interactions energy: -297.683 where: short stacking energy: -122.803 Base-Backbone interact. energy: 2.223 local terms energy: -127.573075 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -21.276 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -419.725355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.725355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.614868 (E_RNA) where: Base-Base interactions energy: -284.648 where: short stacking energy: -119.117 Base-Backbone interact. energy: -2.195 local terms energy: -137.772164 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -388.964546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.015714 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -127.801 Base-Backbone interact. energy: 1.683 local terms energy: -128.747942 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -347.778395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.778395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508300 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -101.616 Base-Backbone interact. energy: -0.392 local terms energy: -120.729717 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -21.567 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -342.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.527778 (E_RNA) where: Base-Base interactions energy: -224.681 where: short stacking energy: -96.438 Base-Backbone interact. energy: -0.725 local terms energy: -117.121572 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -330.601244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.601244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.342426 (E_RNA) where: Base-Base interactions energy: -223.637 where: short stacking energy: -89.368 Base-Backbone interact. energy: 7.558 local terms energy: -116.264042 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -326.383588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.383588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960299 (E_RNA) where: Base-Base interactions energy: -215.442 where: short stacking energy: -91.325 Base-Backbone interact. energy: -1.242 local terms energy: -114.276138 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -314.319137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.319137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.433184 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -86.344 Base-Backbone interact. energy: -1.023 local terms energy: -115.211131 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -492.826912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.826912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445507 (E_RNA) where: Base-Base interactions energy: -355.568 where: short stacking energy: -143.047 Base-Backbone interact. energy: 1.518 local terms energy: -141.396167 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -482.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041207 (E_RNA) where: Base-Base interactions energy: -344.180 where: short stacking energy: -127.582 Base-Backbone interact. energy: -0.052 local terms energy: -140.809715 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -30.216 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -415.289222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.289222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.581978 (E_RNA) where: Base-Base interactions energy: -292.162 where: short stacking energy: -126.383 Base-Backbone interact. energy: 0.160 local terms energy: -123.580213 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -28.605 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: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -403.656450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.656450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.544522 (E_RNA) where: Base-Base interactions energy: -264.880 where: short stacking energy: -98.435 Base-Backbone interact. energy: 0.385 local terms energy: -143.049876 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -372.840267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.840267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.379072 (E_RNA) where: Base-Base interactions energy: -247.664 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.948 local terms energy: -124.767118 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -17.594 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -349.861364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.861364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.632110 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -92.876 Base-Backbone interact. energy: 0.554 local terms energy: -96.042400 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -353.868051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.868051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.628311 (E_RNA) where: Base-Base interactions energy: -239.454 where: short stacking energy: -97.340 Base-Backbone interact. energy: 0.782 local terms energy: -116.956233 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -317.129169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.129169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.182667 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.221 local terms energy: -120.058382 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -290.000748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.000748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.607572 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -80.368 Base-Backbone interact. energy: 0.409 local terms energy: -101.942596 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -312.275139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.402713 (E_RNA) where: Base-Base interactions energy: -192.018 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.428 local terms energy: -119.956730 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -14.987 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -498.765657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.765657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378053 (E_RNA) where: Base-Base interactions energy: -355.682 where: short stacking energy: -124.357 Base-Backbone interact. energy: 0.746 local terms energy: -146.441477 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -481.955320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.955320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452454 (E_RNA) where: Base-Base interactions energy: -340.112 where: short stacking energy: -134.581 Base-Backbone interact. energy: 0.262 local terms energy: -144.602263 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -419.541841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.541841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.372197 (E_RNA) where: Base-Base interactions energy: -286.173 where: short stacking energy: -125.871 Base-Backbone interact. energy: -1.483 local terms energy: -132.716410 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -412.902050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.902050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.559391 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -105.017 Base-Backbone interact. energy: -1.225 local terms energy: -129.310400 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -360.155319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.155319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.475294 (E_RNA) where: Base-Base interactions energy: -239.814 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.081 local terms energy: -120.579871 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -28.786 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -347.316560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.542863 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.769 local terms energy: -110.519252 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 3.226 (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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -332.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.493491 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.626 local terms energy: -114.953924 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 8.883 (S_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: 244 Temperature: 1.250000 Total energy: -340.227518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.227518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.926338 (E_RNA) where: Base-Base interactions energy: -230.424 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.994 local terms energy: -111.507925 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -284.699816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.699816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.886296 (E_RNA) where: Base-Base interactions energy: -187.358 where: short stacking energy: -72.212 Base-Backbone interact. energy: -0.408 local terms energy: -98.120404 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -306.512497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.512497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.250685 (E_RNA) where: Base-Base interactions energy: -199.162 where: short stacking energy: -83.751 Base-Backbone interact. energy: 3.112 local terms energy: -118.200945 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -504.152403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.089934 (E_RNA) where: Base-Base interactions energy: -361.760 where: short stacking energy: -132.372 Base-Backbone interact. energy: 2.696 local terms energy: -147.025413 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -482.230611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.230611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.412347 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -133.944 Base-Backbone interact. energy: 0.304 local terms energy: -151.028127 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -406.986405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.986405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.526983 (E_RNA) where: Base-Base interactions energy: -273.216 where: short stacking energy: -113.739 Base-Backbone interact. energy: -1.905 local terms energy: -132.406043 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -409.558071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.558071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.252577 (E_RNA) where: Base-Base interactions energy: -276.952 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.739 local terms energy: -138.562078 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 6.695 (S_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: 245 Temperature: 1.100000 Total energy: -353.681257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.681257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934225 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -93.547 Base-Backbone interact. energy: -1.072 local terms energy: -129.140568 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -359.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.126594 (E_RNA) where: Base-Base interactions energy: -241.403 where: short stacking energy: -91.415 Base-Backbone interact. energy: 0.670 local terms energy: -119.393477 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -26.717 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -357.627369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.858198 (E_RNA) where: Base-Base interactions energy: -232.877 where: short stacking energy: -99.166 Base-Backbone interact. energy: 2.975 local terms energy: -127.955684 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -19.846 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: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -337.156728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121853 (E_RNA) where: Base-Base interactions energy: -227.468 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.227 local terms energy: -110.426811 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -296.631128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.631128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.567176 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -83.528 Base-Backbone interact. energy: 0.214 local terms energy: -111.568863 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -15.556 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -302.902241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.902241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952791 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -80.730 Base-Backbone interact. energy: -1.495 local terms energy: -104.063979 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -500.535490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.631757 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.024 local terms energy: -145.258049 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -481.931707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.931707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.300124 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -140.371 Base-Backbone interact. energy: -3.021 local terms energy: -141.955249 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -436.025915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.025915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.995267 (E_RNA) where: Base-Base interactions energy: -303.806 where: short stacking energy: -122.912 Base-Backbone interact. energy: -1.730 local terms energy: -135.459753 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -387.513802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939497 (E_RNA) where: Base-Base interactions energy: -252.828 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.985 local terms energy: -134.126449 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -25.095 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: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -357.369358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.661468 (E_RNA) where: Base-Base interactions energy: -228.476 where: short stacking energy: -97.486 Base-Backbone interact. energy: -1.649 local terms energy: -129.536413 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -365.382641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.382641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.761113 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -114.592 Base-Backbone interact. energy: 1.635 local terms energy: -125.279325 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -366.307469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.307469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.970925 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -123.461 Base-Backbone interact. energy: 1.583 local terms energy: -128.966106 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -339.240648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.240648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.485915 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -98.675 Base-Backbone interact. energy: -1.077 local terms energy: -107.230286 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -290.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.899673 (E_RNA) where: Base-Base interactions energy: -183.923 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.369 local terms energy: -109.606874 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -300.115814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.115814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.550325 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -90.586 Base-Backbone interact. energy: -0.842 local terms energy: -96.270102 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -18.224 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -497.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.385796 (E_RNA) where: Base-Base interactions energy: -350.114 where: short stacking energy: -140.290 Base-Backbone interact. energy: 1.675 local terms energy: -151.946312 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 2.857 (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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -498.461710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.461710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.071062 (E_RNA) where: Base-Base interactions energy: -360.186 where: short stacking energy: -136.040 Base-Backbone interact. energy: -2.197 local terms energy: -138.687489 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -432.950944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.950944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.662154 (E_RNA) where: Base-Base interactions energy: -309.734 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.648 local terms energy: -130.280328 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -381.215538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152321 (E_RNA) where: Base-Base interactions energy: -261.395 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.650 local terms energy: -121.106875 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -361.626186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.626186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.158289 (E_RNA) where: Base-Base interactions energy: -245.447 where: short stacking energy: -113.512 Base-Backbone interact. energy: -1.389 local terms energy: -122.322430 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 7.532 (S_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: 247 Temperature: 1.150000 Total energy: -361.168445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.168445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315940 (E_RNA) where: Base-Base interactions energy: -240.877 where: short stacking energy: -112.225 Base-Backbone interact. energy: -1.255 local terms energy: -126.183833 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 7.147 (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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -333.539249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.539249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.703688 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -95.889 Base-Backbone interact. energy: 0.241 local terms energy: -118.485018 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -17.559 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -308.853561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.853561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.051992 (E_RNA) where: Base-Base interactions energy: -202.384 where: short stacking energy: -80.725 Base-Backbone interact. energy: 1.506 local terms energy: -113.174146 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -308.876301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976122 (E_RNA) where: Base-Base interactions energy: -199.802 where: short stacking energy: -89.618 Base-Backbone interact. energy: -0.823 local terms energy: -113.351271 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -291.004466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.004466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.969855 (E_RNA) where: Base-Base interactions energy: -200.433 where: short stacking energy: -94.751 Base-Backbone interact. energy: 4.021 local terms energy: -104.557867 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -507.092386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.421737 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.743 local terms energy: -149.545485 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -489.435053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.435053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628684 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -131.294 Base-Backbone interact. energy: 1.145 local terms energy: -136.907023 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 2.194 (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: 248 Temperature: 1.000000 Total energy: -438.637301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.637301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.080399 (E_RNA) where: Base-Base interactions energy: -310.388 where: short stacking energy: -132.280 Base-Backbone interact. energy: -0.992 local terms energy: -134.700271 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 7.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -383.365629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756211 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.314 local terms energy: -126.026035 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -355.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.602269 (E_RNA) where: Base-Base interactions energy: -236.021 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.208 local terms energy: -125.373571 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -351.993106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.993106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.448144 (E_RNA) where: Base-Base interactions energy: -247.261 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.614 local terms energy: -115.572938 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -307.449190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.449190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.656852 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.600 local terms energy: -114.743998 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 3.208 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -329.587039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.587039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.930848 (E_RNA) where: Base-Base interactions energy: -217.730 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.456 local terms energy: -114.745454 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 3.344 (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: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -297.333184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.333184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830085 (E_RNA) where: Base-Base interactions energy: -193.543 where: short stacking energy: -78.482 Base-Backbone interact. energy: 0.672 local terms energy: -111.959105 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -292.635553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.635553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.043364 (E_RNA) where: Base-Base interactions energy: -195.869 where: short stacking energy: -83.324 Base-Backbone interact. energy: -0.522 local terms energy: -97.651801 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -499.166872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.166872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.787783 (E_RNA) where: Base-Base interactions energy: -348.496 where: short stacking energy: -141.397 Base-Backbone interact. energy: -1.745 local terms energy: -152.546152 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -488.488811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.488811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.039487 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -140.141 Base-Backbone interact. energy: -0.310 local terms energy: -136.836620 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 2.551 (S_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: 249 Temperature: 1.000000 Total energy: -434.049870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.101517 (E_RNA) where: Base-Base interactions energy: -296.144 where: short stacking energy: -126.484 Base-Backbone interact. energy: -0.564 local terms energy: -144.393657 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -387.855159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081418 (E_RNA) where: Base-Base interactions energy: -271.661 where: short stacking energy: -103.097 Base-Backbone interact. energy: 5.276 local terms energy: -124.695983 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -25.156 Dist. restrs. and SS energy: 3.226 (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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -392.604575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842843 (E_RNA) where: Base-Base interactions energy: -262.480 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.958 local terms energy: -129.404546 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -350.429658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.429658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.717504 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.619 local terms energy: -115.947255 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -364.391469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.391469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.597849 (E_RNA) where: Base-Base interactions energy: -242.612 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.203 local terms energy: -127.782391 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 6.206 (S_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: 249 Temperature: 1.250000 Total energy: -320.305998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.305998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.423347 (E_RNA) where: Base-Base interactions energy: -211.514 where: short stacking energy: -92.306 Base-Backbone interact. energy: 5.125 local terms energy: -118.034947 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -323.106861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.106861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.294855 (E_RNA) where: Base-Base interactions energy: -197.168 where: short stacking energy: -89.335 Base-Backbone interact. energy: 1.431 local terms energy: -127.558339 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -25.234 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: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -283.501406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.501406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820153 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -81.647 Base-Backbone interact. energy: -0.759 local terms energy: -97.726239 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 2.319 (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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -502.275958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.275958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339418 (E_RNA) where: Base-Base interactions energy: -357.369 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.032 local terms energy: -146.938397 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 2.063 (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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -491.362918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.362918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451559 (E_RNA) where: Base-Base interactions energy: -342.085 where: short stacking energy: -136.014 Base-Backbone interact. energy: 0.952 local terms energy: -152.318527 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -434.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.052118 (E_RNA) where: Base-Base interactions energy: -292.875 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.698 local terms energy: -144.478772 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -422.697594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.697594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.814453 (E_RNA) where: Base-Base interactions energy: -293.986 where: short stacking energy: -130.631 Base-Backbone interact. energy: -1.345 local terms energy: -131.483438 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -366.367804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.367804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.559199 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -89.516 Base-Backbone interact. energy: 0.751 local terms energy: -136.222700 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 4.191 (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: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -358.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200912 (E_RNA) where: Base-Base interactions energy: -251.401 where: short stacking energy: -115.795 Base-Backbone interact. energy: -2.243 local terms energy: -110.556724 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -339.434368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.802136 (E_RNA) where: Base-Base interactions energy: -236.066 where: short stacking energy: -107.058 Base-Backbone interact. energy: -0.293 local terms energy: -103.443113 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -301.704500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.704500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.275630 (E_RNA) where: Base-Base interactions energy: -213.398 where: short stacking energy: -74.821 Base-Backbone interact. energy: -0.340 local terms energy: -94.538158 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -305.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.650668 (E_RNA) where: Base-Base interactions energy: -201.959 where: short stacking energy: -83.315 Base-Backbone interact. energy: 2.529 local terms energy: -107.220959 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -310.365493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.365493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.428530 (E_RNA) where: Base-Base interactions energy: -190.428 where: short stacking energy: -95.498 Base-Backbone interact. energy: -1.458 local terms energy: -121.541920 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -492.968000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.968000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.947013 (E_RNA) where: Base-Base interactions energy: -350.412 where: short stacking energy: -141.388 Base-Backbone interact. energy: 1.973 local terms energy: -146.508275 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -493.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.207453 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -139.280 Base-Backbone interact. energy: -1.627 local terms energy: -136.174069 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 2.710 (S_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: 251 Temperature: 1.000000 Total energy: -413.397578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.397578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.057295 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.536 local terms energy: -128.423339 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -431.629006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.629006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.737325 (E_RNA) where: Base-Base interactions energy: -300.017 where: short stacking energy: -129.706 Base-Backbone interact. energy: -2.172 local terms energy: -133.547969 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -379.126613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.126613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.916751 (E_RNA) where: Base-Base interactions energy: -258.065 where: short stacking energy: -113.588 Base-Backbone interact. energy: 0.661 local terms energy: -126.513339 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -355.653465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.934087 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -90.803 Base-Backbone interact. energy: -1.508 local terms energy: -124.347187 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -21.004 Dist. restrs. and SS energy: 2.281 (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: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -345.576953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.576953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.324079 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -104.291 Base-Backbone interact. energy: -0.565 local terms energy: -120.983069 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -302.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.089534 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -74.245 Base-Backbone interact. energy: -2.315 local terms energy: -103.768439 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -274.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.208427 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.997 local terms energy: -97.811486 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -333.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.384108 (E_RNA) where: Base-Base interactions energy: -232.679 where: short stacking energy: -97.571 Base-Backbone interact. energy: -0.143 local terms energy: -104.562253 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -481.240648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.240648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.676105 (E_RNA) where: Base-Base interactions energy: -336.417 where: short stacking energy: -126.836 Base-Backbone interact. energy: 0.473 local terms energy: -147.732223 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -489.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566832 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -139.249 Base-Backbone interact. energy: 0.551 local terms energy: -137.812364 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -33.103 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -445.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.968905 (E_RNA) where: Base-Base interactions energy: -310.233 where: short stacking energy: -132.465 Base-Backbone interact. energy: -0.241 local terms energy: -137.494526 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -418.229555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.229555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.487062 (E_RNA) where: Base-Base interactions energy: -294.196 where: short stacking energy: -119.206 Base-Backbone interact. energy: -1.743 local terms energy: -129.547912 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 7.258 (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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -371.136836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.038754 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.306 local terms energy: -134.846973 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -365.187109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.187109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020340 (E_RNA) where: Base-Base interactions energy: -248.489 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.532 local terms energy: -119.999924 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -341.545357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.545357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.791353 (E_RNA) where: Base-Base interactions energy: -227.475 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.779 local terms energy: -118.537366 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -26.735 Dist. restrs. and SS energy: 5.246 (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: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -307.514903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.530413 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -83.834 Base-Backbone interact. energy: -1.768 local terms energy: -112.835944 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -19.138 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -314.341837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.964377 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -80.961 Base-Backbone interact. energy: -1.381 local terms energy: -112.373683 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -288.235565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.235565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797184 (E_RNA) where: Base-Base interactions energy: -188.981 where: short stacking energy: -77.728 Base-Backbone interact. energy: -0.048 local terms energy: -105.768092 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -487.625851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.818273 (E_RNA) where: Base-Base interactions energy: -341.121 where: short stacking energy: -138.226 Base-Backbone interact. energy: 3.071 local terms energy: -151.768946 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -446.200882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.200882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.437064 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.785 local terms energy: -137.075987 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -483.424008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798578 (E_RNA) where: Base-Base interactions energy: -343.503 where: short stacking energy: -134.612 Base-Backbone interact. energy: 0.172 local terms energy: -142.467332 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -403.216058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.216058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.231249 (E_RNA) where: Base-Base interactions energy: -273.647 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.569 local terms energy: -132.014891 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 3.015 (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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -409.243344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.243344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.251455 (E_RNA) where: Base-Base interactions energy: -291.874 where: short stacking energy: -117.520 Base-Backbone interact. energy: -1.065 local terms energy: -122.313136 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 6.008 (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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -375.996510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254947 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -110.290 Base-Backbone interact. energy: -0.829 local terms energy: -146.359443 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 8.258 (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: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -334.611379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.611379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.152548 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.797 local terms energy: -122.160683 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -317.896490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.896490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.744057 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -80.694 Base-Backbone interact. energy: 0.847 local terms energy: -109.193074 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -323.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.330030 (E_RNA) where: Base-Base interactions energy: -213.686 where: short stacking energy: -89.485 Base-Backbone interact. energy: 0.380 local terms energy: -113.023963 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 2.632 (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: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -293.839802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.282904 (E_RNA) where: Base-Base interactions energy: -196.606 where: short stacking energy: -86.401 Base-Backbone interact. energy: -1.138 local terms energy: -98.538751 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -493.902334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.761581 (E_RNA) where: Base-Base interactions energy: -345.161 where: short stacking energy: -146.184 Base-Backbone interact. energy: -1.106 local terms energy: -149.493944 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -446.501869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.316191 (E_RNA) where: Base-Base interactions energy: -294.709 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.719 local terms energy: -153.888066 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -479.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954362 (E_RNA) where: Base-Base interactions energy: -345.507 where: short stacking energy: -144.540 Base-Backbone interact. energy: 0.763 local terms energy: -138.210696 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -386.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.420251 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -116.615 Base-Backbone interact. energy: -1.674 local terms energy: -132.064424 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -398.887294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.887294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347659 (E_RNA) where: Base-Base interactions energy: -291.483 where: short stacking energy: -116.261 Base-Backbone interact. energy: 0.206 local terms energy: -114.071317 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -352.424705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.424705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.252124 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.924 local terms energy: -122.981248 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -350.831152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.831152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.119092 (E_RNA) where: Base-Base interactions energy: -243.204 where: short stacking energy: -108.209 Base-Backbone interact. energy: -0.092 local terms energy: -114.823305 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -316.659982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.659982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694755 (E_RNA) where: Base-Base interactions energy: -215.631 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.409 local terms energy: -106.654237 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -318.488079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.208121 (E_RNA) where: Base-Base interactions energy: -213.867 where: short stacking energy: -86.784 Base-Backbone interact. energy: 1.454 local terms energy: -109.795106 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -312.435955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.435955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549548 (E_RNA) where: Base-Base interactions energy: -202.295 where: short stacking energy: -70.824 Base-Backbone interact. energy: -1.062 local terms energy: -118.192588 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 9.114 (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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -499.798903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.798903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.465154 (E_RNA) where: Base-Base interactions energy: -360.365 where: short stacking energy: -132.470 Base-Backbone interact. energy: 0.933 local terms energy: -143.033166 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 2.666 (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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -487.342340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.312997 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.775 local terms energy: -142.998290 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -427.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.753566 (E_RNA) where: Base-Base interactions energy: -298.674 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.323 local terms energy: -131.756446 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -408.306977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.809789 (E_RNA) where: Base-Base interactions energy: -286.525 where: short stacking energy: -120.046 Base-Backbone interact. energy: -1.242 local terms energy: -125.041849 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 4.503 (S_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: 255 Temperature: 1.100000 Total energy: -368.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631378 (E_RNA) where: Base-Base interactions energy: -243.892 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.369 local terms energy: -130.370890 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -352.046089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.310975 (E_RNA) where: Base-Base interactions energy: -228.912 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.447 local terms energy: -128.952866 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -321.066379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.161988 (E_RNA) where: Base-Base interactions energy: -208.046 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.733 local terms energy: -116.382621 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 4.096 (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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -328.701941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.701941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342962 (E_RNA) where: Base-Base interactions energy: -228.188 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.509 local terms energy: -107.646456 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -321.627606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.627606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.959334 (E_RNA) where: Base-Base interactions energy: -214.191 where: short stacking energy: -90.181 Base-Backbone interact. energy: -1.061 local terms energy: -115.708224 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 9.332 (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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -284.193655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.076300 (E_RNA) where: Base-Base interactions energy: -183.791 where: short stacking energy: -74.857 Base-Backbone interact. energy: 2.405 local terms energy: -108.690306 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -7.645 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -505.815473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.145902 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -137.988 Base-Backbone interact. energy: 0.363 local terms energy: -145.634279 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 2.330 (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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -486.091158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.724226 (E_RNA) where: Base-Base interactions energy: -337.800 where: short stacking energy: -139.922 Base-Backbone interact. energy: 0.133 local terms energy: -150.057741 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.633 (S_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: 256 Temperature: 1.000000 Total energy: -431.996096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.996096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.449545 (E_RNA) where: Base-Base interactions energy: -282.867 where: short stacking energy: -124.832 Base-Backbone interact. energy: -1.149 local terms energy: -151.433010 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -421.169675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.169675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.418807 (E_RNA) where: Base-Base interactions energy: -296.523 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.374 local terms energy: -124.521561 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -34.294 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: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -398.931676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.506731 (E_RNA) where: Base-Base interactions energy: -274.001 where: short stacking energy: -106.871 Base-Backbone interact. energy: -0.547 local terms energy: -129.959263 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -354.927332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049491 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -113.879 Base-Backbone interact. energy: 0.076 local terms energy: -116.336294 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -373.164820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.807826 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -91.590 Base-Backbone interact. energy: -0.328 local terms energy: -122.921200 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -322.145275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.145275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777378 (E_RNA) where: Base-Base interactions energy: -221.855 where: short stacking energy: -105.071 Base-Backbone interact. energy: 0.104 local terms energy: -104.026264 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -22.561 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -300.199218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.199218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.413120 (E_RNA) where: Base-Base interactions energy: -201.815 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.553 local terms energy: -99.044804 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -303.714171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.714171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.111778 (E_RNA) where: Base-Base interactions energy: -197.029 where: short stacking energy: -88.212 Base-Backbone interact. energy: -1.325 local terms energy: -119.757396 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -502.433707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.433707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.604936 (E_RNA) where: Base-Base interactions energy: -365.844 where: short stacking energy: -143.324 Base-Backbone interact. energy: 2.382 local terms energy: -141.143086 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -480.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242315 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -128.322 Base-Backbone interact. energy: -1.158 local terms energy: -150.546714 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -420.107594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.107594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822519 (E_RNA) where: Base-Base interactions energy: -301.120 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.992 local terms energy: -124.710260 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -409.109732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.109732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.139978 (E_RNA) where: Base-Base interactions energy: -284.613 where: short stacking energy: -117.712 Base-Backbone interact. energy: -1.616 local terms energy: -127.911459 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -378.014610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.536043 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -107.289 Base-Backbone interact. energy: 7.265 local terms energy: -136.578860 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 2.521 (S_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: 257 Temperature: 1.150000 Total energy: -382.518232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.804539 (E_RNA) where: Base-Base interactions energy: -269.453 where: short stacking energy: -126.170 Base-Backbone interact. energy: -1.116 local terms energy: -122.235756 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: 10.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -349.842563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.842563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.465904 (E_RNA) where: Base-Base interactions energy: -253.216 where: short stacking energy: -116.895 Base-Backbone interact. energy: -1.270 local terms energy: -101.980061 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -342.614507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.775526 (E_RNA) where: Base-Base interactions energy: -218.209 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.856 local terms energy: -124.710997 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -310.810683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.810683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.875056 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -85.391 Base-Backbone interact. energy: -1.321 local terms energy: -100.216258 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 3.064 (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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -310.310606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.310606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.649246 (E_RNA) where: Base-Base interactions energy: -217.220 where: short stacking energy: -83.680 Base-Backbone interact. energy: 3.279 local terms energy: -96.708371 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -21.141 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -495.079831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.079831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.570525 (E_RNA) where: Base-Base interactions energy: -348.065 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.777 local terms energy: -148.727821 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 2.491 (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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -485.372873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.372873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.980122 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -134.950 Base-Backbone interact. energy: -0.563 local terms energy: -145.707152 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -415.640858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.640858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.738453 (E_RNA) where: Base-Base interactions energy: -278.424 where: short stacking energy: -128.496 Base-Backbone interact. energy: -1.072 local terms energy: -142.242104 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -422.831715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.831715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214588 (E_RNA) where: Base-Base interactions energy: -291.162 where: short stacking energy: -122.676 Base-Backbone interact. energy: -1.690 local terms energy: -135.361953 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -408.939919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.116302 (E_RNA) where: Base-Base interactions energy: -293.282 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.331 local terms energy: -122.502884 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -369.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.933725 (E_RNA) where: Base-Base interactions energy: -251.153 where: short stacking energy: -107.429 Base-Backbone interact. energy: -1.593 local terms energy: -122.187747 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -332.909699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.909699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647889 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -104.502 Base-Backbone interact. energy: 2.017 local terms energy: -103.872802 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -317.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.473820 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.441 local terms energy: -115.556510 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -335.365551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.365551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.702450 (E_RNA) where: Base-Base interactions energy: -235.076 where: short stacking energy: -107.776 Base-Backbone interact. energy: 2.668 local terms energy: -104.295234 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -318.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.697767 (E_RNA) where: Base-Base interactions energy: -211.182 where: short stacking energy: -95.097 Base-Backbone interact. energy: -1.541 local terms energy: -111.974349 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -494.792846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.792846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.244365 (E_RNA) where: Base-Base interactions energy: -344.289 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.123 local terms energy: -152.832641 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -494.520269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.520269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616136 (E_RNA) where: Base-Base interactions energy: -346.187 where: short stacking energy: -137.636 Base-Backbone interact. energy: 0.523 local terms energy: -150.951820 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 2.096 (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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -428.368917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.368917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.126146 (E_RNA) where: Base-Base interactions energy: -289.251 where: short stacking energy: -139.559 Base-Backbone interact. energy: -1.478 local terms energy: -143.397029 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -403.788589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.788589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.655331 (E_RNA) where: Base-Base interactions energy: -277.024 where: short stacking energy: -117.315 Base-Backbone interact. energy: 0.471 local terms energy: -134.102188 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 6.867 (S_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: 259 Temperature: 1.100000 Total energy: -397.271004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.961654 (E_RNA) where: Base-Base interactions energy: -278.097 where: short stacking energy: -113.955 Base-Backbone interact. energy: -1.374 local terms energy: -123.491146 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -344.909053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.909053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.480716 (E_RNA) where: Base-Base interactions energy: -226.905 where: short stacking energy: -90.739 Base-Backbone interact. energy: 1.104 local terms energy: -119.679438 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -17.610 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: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -326.308718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.995440 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.023 local terms energy: -115.641507 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -314.990882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.990882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598754 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -91.288 Base-Backbone interact. energy: -1.516 local terms energy: -99.894006 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -325.591600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.591600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191582 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.658 local terms energy: -121.193831 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -21.272 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -302.807324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.807324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.178422 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -93.298 Base-Backbone interact. energy: -1.352 local terms energy: -107.883166 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -499.454853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.032265 (E_RNA) where: Base-Base interactions energy: -342.892 where: short stacking energy: -145.361 Base-Backbone interact. energy: 1.388 local terms energy: -160.528111 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -487.402310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.950087 (E_RNA) where: Base-Base interactions energy: -340.284 where: short stacking energy: -136.045 Base-Backbone interact. energy: 1.428 local terms energy: -151.093951 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -422.484548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.484548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542210 (E_RNA) where: Base-Base interactions energy: -289.943 where: short stacking energy: -122.525 Base-Backbone interact. energy: -1.177 local terms energy: -135.421272 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -410.605912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.605912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.299890 (E_RNA) where: Base-Base interactions energy: -287.761 where: short stacking energy: -102.580 Base-Backbone interact. energy: -1.287 local terms energy: -128.251811 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -403.028571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.866001 (E_RNA) where: Base-Base interactions energy: -282.543 where: short stacking energy: -93.900 Base-Backbone interact. energy: -1.061 local terms energy: -124.262074 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -373.319223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.319223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.718843 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.103 local terms energy: -127.296729 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -25.410 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -341.445044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.445044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.427798 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -83.398 Base-Backbone interact. energy: -1.906 local terms energy: -122.925779 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -344.536375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.536375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.161582 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -107.722 Base-Backbone interact. energy: -0.024 local terms energy: -129.653037 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -301.285228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.285228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.610188 (E_RNA) where: Base-Base interactions energy: -200.021 where: short stacking energy: -80.873 Base-Backbone interact. energy: -0.540 local terms energy: -107.049168 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -311.409397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.409397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.491110 (E_RNA) where: Base-Base interactions energy: -191.900 where: short stacking energy: -87.768 Base-Backbone interact. energy: 1.630 local terms energy: -122.220522 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -501.984642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.984642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.029306 (E_RNA) where: Base-Base interactions energy: -353.809 where: short stacking energy: -150.880 Base-Backbone interact. energy: -0.170 local terms energy: -151.050513 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -486.166893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.674789 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.449 local terms energy: -144.557019 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 2.508 (S_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: -421.015537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.995992 (E_RNA) where: Base-Base interactions energy: -279.747 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.543 local terms energy: -147.706285 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -416.545175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957732 (E_RNA) where: Base-Base interactions energy: -282.956 where: short stacking energy: -121.037 Base-Backbone interact. energy: 1.173 local terms energy: -140.174490 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -412.753960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.753960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.212221 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -108.567 Base-Backbone interact. energy: 0.812 local terms energy: -121.674227 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -371.053711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.901571 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -119.285 Base-Backbone interact. energy: -1.716 local terms energy: -120.351821 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -330.315934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193308 (E_RNA) where: Base-Base interactions energy: -225.448 where: short stacking energy: -97.091 Base-Backbone interact. energy: -0.502 local terms energy: -105.243125 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -337.090319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.625129 (E_RNA) where: Base-Base interactions energy: -221.074 where: short stacking energy: -99.162 Base-Backbone interact. energy: -0.579 local terms energy: -121.972421 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -321.118700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.118700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.105512 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -95.358 Base-Backbone interact. energy: -1.183 local terms energy: -102.541867 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -299.210313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.210313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.224796 (E_RNA) where: Base-Base interactions energy: -196.439 where: short stacking energy: -79.389 Base-Backbone interact. energy: -0.655 local terms energy: -105.130382 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -497.368118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.368118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.267806 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -150.366 Base-Backbone interact. energy: 0.690 local terms energy: -139.974113 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -503.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.734126 (E_RNA) where: Base-Base interactions energy: -361.460 where: short stacking energy: -141.776 Base-Backbone interact. energy: -1.187 local terms energy: -143.086972 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -34.242 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 2.552 (S_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: -434.509068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.509068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.548597 (E_RNA) where: Base-Base interactions energy: -306.822 where: short stacking energy: -128.132 Base-Backbone interact. energy: 2.170 local terms energy: -133.895983 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 4.040 (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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -397.967204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.967204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.030249 (E_RNA) where: Base-Base interactions energy: -288.585 where: short stacking energy: -110.131 Base-Backbone interact. energy: -2.652 local terms energy: -116.792996 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 10.063 (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: 262 Temperature: 1.100000 Total energy: -410.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.257927 (E_RNA) where: Base-Base interactions energy: -291.467 where: short stacking energy: -120.602 Base-Backbone interact. energy: -0.883 local terms energy: -120.908000 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -364.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.979881 (E_RNA) where: Base-Base interactions energy: -251.044 where: short stacking energy: -100.987 Base-Backbone interact. energy: -1.092 local terms energy: -112.843195 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -20.981 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -338.223575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.603510 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -92.995 Base-Backbone interact. energy: 1.351 local terms energy: -120.481680 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -20.418 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -354.278499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427833 (E_RNA) where: Base-Base interactions energy: -228.108 where: short stacking energy: -94.872 Base-Backbone interact. energy: -1.607 local terms energy: -126.712976 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -314.920558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.920558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.116336 (E_RNA) where: Base-Base interactions energy: -217.875 where: short stacking energy: -98.774 Base-Backbone interact. energy: -3.118 local terms energy: -96.123257 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 2.196 (S_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: -268.159031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.159031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.887442 (E_RNA) where: Base-Base interactions energy: -180.668 where: short stacking energy: -65.892 Base-Backbone interact. energy: -0.159 local terms energy: -95.060435 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -493.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511158 (E_RNA) where: Base-Base interactions energy: -333.355 where: short stacking energy: -134.826 Base-Backbone interact. energy: 0.758 local terms energy: -163.913781 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -448.286065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.286065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.233893 (E_RNA) where: Base-Base interactions energy: -315.107 where: short stacking energy: -135.904 Base-Backbone interact. energy: 1.302 local terms energy: -140.428752 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -474.625276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.625276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475328 (E_RNA) where: Base-Base interactions energy: -349.186 where: short stacking energy: -135.945 Base-Backbone interact. energy: -1.464 local terms energy: -125.825637 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -408.965183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.694201 (E_RNA) where: Base-Base interactions energy: -287.927 where: short stacking energy: -118.570 Base-Backbone interact. energy: -1.125 local terms energy: -126.642258 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -378.138688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.138688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965526 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -112.646 Base-Backbone interact. energy: -1.350 local terms energy: -128.652233 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -348.619874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.077294 (E_RNA) where: Base-Base interactions energy: -232.086 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.405 local terms energy: -116.586082 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -20.689 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -354.412429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.412429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.765434 (E_RNA) where: Base-Base interactions energy: -236.290 where: short stacking energy: -88.905 Base-Backbone interact. energy: 1.860 local terms energy: -121.335708 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -321.306095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.689161 (E_RNA) where: Base-Base interactions energy: -212.253 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.362 local terms energy: -112.075058 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -307.919741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.919741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.417348 (E_RNA) where: Base-Base interactions energy: -203.961 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.966 local terms energy: -112.490305 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 9.498 (S_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: -290.866865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.866865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.359640 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.257 local terms energy: -96.316030 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -454.773446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.773446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.792412 (E_RNA) where: Base-Base interactions energy: -306.695 where: short stacking energy: -142.540 Base-Backbone interact. energy: -1.298 local terms energy: -152.799512 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -489.302903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.919396 (E_RNA) where: Base-Base interactions energy: -355.433 where: short stacking energy: -147.846 Base-Backbone interact. energy: 0.742 local terms energy: -137.228000 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -477.708494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.146204 (E_RNA) where: Base-Base interactions energy: -332.895 where: short stacking energy: -122.172 Base-Backbone interact. energy: 1.257 local terms energy: -148.508155 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -400.053926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.334480 (E_RNA) where: Base-Base interactions energy: -293.266 where: short stacking energy: -115.475 Base-Backbone interact. energy: -2.101 local terms energy: -111.967449 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 7.281 (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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -378.244962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.244962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145772 (E_RNA) where: Base-Base interactions energy: -253.674 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.327 local terms energy: -128.145477 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -358.999238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.999238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.527760 (E_RNA) where: Base-Base interactions energy: -229.217 where: short stacking energy: -106.700 Base-Backbone interact. energy: 1.400 local terms energy: -135.710571 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -319.075659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.075659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287707 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -89.984 Base-Backbone interact. energy: -2.723 local terms energy: -108.213513 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 3.212 (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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -313.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.021982 (E_RNA) where: Base-Base interactions energy: -206.775 where: short stacking energy: -90.648 Base-Backbone interact. energy: -0.414 local terms energy: -109.833039 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -313.884066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460572 (E_RNA) where: Base-Base interactions energy: -195.611 where: short stacking energy: -93.307 Base-Backbone interact. energy: 0.168 local terms energy: -123.017126 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -288.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.592459 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -81.181 Base-Backbone interact. energy: -0.001 local terms energy: -113.847394 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -467.410182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.410182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464587 (E_RNA) where: Base-Base interactions energy: -323.063 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.672 local terms energy: -149.729298 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -482.975725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.975725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.413108 (E_RNA) where: Base-Base interactions energy: -339.574 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.868 local terms energy: -144.971582 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -473.617186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.617186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.358306 (E_RNA) where: Base-Base interactions energy: -328.428 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.016 local terms energy: -147.914507 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -406.597086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.597086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.646001 (E_RNA) where: Base-Base interactions energy: -280.017 where: short stacking energy: -120.325 Base-Backbone interact. energy: 2.162 local terms energy: -134.791379 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.688298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.688298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020587 (E_RNA) where: Base-Base interactions energy: -247.969 where: short stacking energy: -110.848 Base-Backbone interact. energy: -1.357 local terms energy: -118.694125 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -367.229976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.229976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.568129 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -118.308 Base-Backbone interact. energy: 1.347 local terms energy: -110.709757 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 7.338 (S_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: 265 Temperature: 1.200000 Total energy: -322.791337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.791337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.856192 (E_RNA) where: Base-Base interactions energy: -206.682 where: short stacking energy: -89.616 Base-Backbone interact. energy: 1.298 local terms energy: -118.472144 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -324.905512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.905512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004189 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -96.187 Base-Backbone interact. energy: 2.627 local terms energy: -101.318273 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -297.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337011 (E_RNA) where: Base-Base interactions energy: -206.328 where: short stacking energy: -86.035 Base-Backbone interact. energy: -2.366 local terms energy: -92.643133 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -305.453777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.453777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.147260 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.350 local terms energy: -111.556840 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -19.875 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -495.125833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.125833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.996153 (E_RNA) where: Base-Base interactions energy: -344.091 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.496 local terms energy: -152.409137 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -462.242149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.242149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806479 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.588 local terms energy: -149.461424 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -464.446968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.109766 (E_RNA) where: Base-Base interactions energy: -327.774 where: short stacking energy: -131.130 Base-Backbone interact. energy: 0.920 local terms energy: -140.256358 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -417.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.947367 (E_RNA) where: Base-Base interactions energy: -287.726 where: short stacking energy: -124.432 Base-Backbone interact. energy: 1.590 local terms energy: -140.811461 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 9.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -358.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.514798 (E_RNA) where: Base-Base interactions energy: -229.074 where: short stacking energy: -100.189 Base-Backbone interact. energy: -1.984 local terms energy: -132.457112 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -353.944646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.944646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.824123 (E_RNA) where: Base-Base interactions energy: -244.714 where: short stacking energy: -104.953 Base-Backbone interact. energy: -1.182 local terms energy: -114.927843 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -335.241667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.241667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.268967 (E_RNA) where: Base-Base interactions energy: -217.741 where: short stacking energy: -90.278 Base-Backbone interact. energy: 2.914 local terms energy: -126.442295 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -327.549821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.549821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416912 (E_RNA) where: Base-Base interactions energy: -216.255 where: short stacking energy: -89.085 Base-Backbone interact. energy: 2.334 local terms energy: -114.495558 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -22.248 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -302.994382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.994382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.226775 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -78.144 Base-Backbone interact. energy: -2.499 local terms energy: -112.374921 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -293.095440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.095440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.569348 (E_RNA) where: Base-Base interactions energy: -186.799 where: short stacking energy: -78.376 Base-Backbone interact. energy: -0.921 local terms energy: -108.849535 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -16.758 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -506.450633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697515 (E_RNA) where: Base-Base interactions energy: -357.598 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.559 local terms energy: -150.540847 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -480.452013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.452013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.241945 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.079 local terms energy: -146.110569 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -434.554370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.554370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.883774 (E_RNA) where: Base-Base interactions energy: -307.420 where: short stacking energy: -133.853 Base-Backbone interact. energy: -1.271 local terms energy: -131.192457 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -418.482477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.482477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.243479 (E_RNA) where: Base-Base interactions energy: -294.359 where: short stacking energy: -115.498 Base-Backbone interact. energy: -2.456 local terms energy: -125.428763 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -357.045393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.045393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.825804 (E_RNA) where: Base-Base interactions energy: -235.478 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.630 local terms energy: -126.717834 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -362.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505616 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.643 local terms energy: -125.022733 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -343.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.657754 (E_RNA) where: Base-Base interactions energy: -232.387 where: short stacking energy: -95.613 Base-Backbone interact. energy: 0.809 local terms energy: -116.080061 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 3.735 (S_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: 267 Temperature: 1.250000 Total energy: -332.092200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.576846 (E_RNA) where: Base-Base interactions energy: -204.784 where: short stacking energy: -72.174 Base-Backbone interact. energy: -1.769 local terms energy: -126.023527 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -22.853 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -311.831584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.831584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.999183 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.731 local terms energy: -108.773474 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -277.908827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.908827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.230444 (E_RNA) where: Base-Base interactions energy: -179.249 where: short stacking energy: -64.397 Base-Backbone interact. energy: -0.879 local terms energy: -103.101829 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -482.891932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.891932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697721 (E_RNA) where: Base-Base interactions energy: -336.063 where: short stacking energy: -142.251 Base-Backbone interact. energy: 0.579 local terms energy: -150.213154 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -503.993439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.993439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.582114 (E_RNA) where: Base-Base interactions energy: -359.555 where: short stacking energy: -140.783 Base-Backbone interact. energy: 3.537 local terms energy: -150.564138 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 2.589 (S_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: 268 Temperature: 1.000000 Total energy: -416.696243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.696243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.276377 (E_RNA) where: Base-Base interactions energy: -296.458 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.693 local terms energy: -124.125648 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -399.246178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.246178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.448601 (E_RNA) where: Base-Base interactions energy: -272.801 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.255 local terms energy: -133.392449 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -349.051634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.051634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.667398 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -101.614 Base-Backbone interact. energy: -2.791 local terms energy: -127.488420 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 6.616 (S_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: 268 Temperature: 1.150000 Total energy: -356.670637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.670637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.611246 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -102.385 Base-Backbone interact. energy: 1.043 local terms energy: -139.402589 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -334.254428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.254428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.823659 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -85.632 Base-Backbone interact. energy: 0.961 local terms energy: -121.988407 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -323.579520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.785723 (E_RNA) where: Base-Base interactions energy: -221.935 where: short stacking energy: -95.812 Base-Backbone interact. energy: -1.007 local terms energy: -103.844256 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 3.206 (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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -316.149962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.149962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293141 (E_RNA) where: Base-Base interactions energy: -215.765 where: short stacking energy: -99.709 Base-Backbone interact. energy: -1.535 local terms energy: -99.993849 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -282.183836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.183836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682897 (E_RNA) where: Base-Base interactions energy: -193.378 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.519 local terms energy: -89.785699 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -11.649 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -486.288907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891611 (E_RNA) where: Base-Base interactions energy: -340.031 where: short stacking energy: -140.661 Base-Backbone interact. energy: 1.949 local terms energy: -150.809828 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 2.603 (S_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: 269 Temperature: 0.950000 Total energy: -489.825692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.825692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.175728 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -134.973 Base-Backbone interact. energy: 3.375 local terms energy: -148.641634 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -426.116697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.116697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.579509 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -123.789 Base-Backbone interact. energy: -1.194 local terms energy: -138.044283 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -29.165 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -390.068463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.068463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.242427 (E_RNA) where: Base-Base interactions energy: -267.050 where: short stacking energy: -116.707 Base-Backbone interact. energy: 0.875 local terms energy: -131.067303 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -384.682860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.682860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298334 (E_RNA) where: Base-Base interactions energy: -257.398 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.611 local terms energy: -128.288962 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -368.659017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084283 (E_RNA) where: Base-Base interactions energy: -240.397 where: short stacking energy: -112.830 Base-Backbone interact. energy: -2.350 local terms energy: -126.337996 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -364.292334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.292334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.562947 (E_RNA) where: Base-Base interactions energy: -235.947 where: short stacking energy: -97.201 Base-Backbone interact. energy: -0.522 local terms energy: -133.094569 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -328.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.824726 (E_RNA) where: Base-Base interactions energy: -221.408 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.615 local terms energy: -110.801316 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -20.938 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -310.046426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.452567 (E_RNA) where: Base-Base interactions energy: -212.518 where: short stacking energy: -89.662 Base-Backbone interact. energy: -1.619 local terms energy: -99.315632 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 3.406 (S_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: 269 Temperature: 1.350000 Total energy: -293.821963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.440079 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -72.601 Base-Backbone interact. energy: 1.410 local terms energy: -93.406102 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -6.150 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -494.310802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032616 (E_RNA) where: Base-Base interactions energy: -342.807 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.209 local terms energy: -154.016191 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -486.739322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.072357 (E_RNA) where: Base-Base interactions energy: -346.161 where: short stacking energy: -123.626 Base-Backbone interact. energy: -0.187 local terms energy: -142.724239 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 2.333 (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: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -426.046089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.046089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.984213 (E_RNA) where: Base-Base interactions energy: -300.589 where: short stacking energy: -114.193 Base-Backbone interact. energy: 1.246 local terms energy: -131.641471 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -382.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.297920 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -108.371 Base-Backbone interact. energy: 0.919 local terms energy: -127.394505 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -360.577760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.577760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948914 (E_RNA) where: Base-Base interactions energy: -234.676 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.370 local terms energy: -125.902767 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -30.747 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: 270 Temperature: 1.150000 Total energy: -332.510565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.350928 (E_RNA) where: Base-Base interactions energy: -212.830 where: short stacking energy: -88.279 Base-Backbone interact. energy: -1.181 local terms energy: -124.339674 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -23.010 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -338.796597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.373035 (E_RNA) where: Base-Base interactions energy: -216.893 where: short stacking energy: -90.050 Base-Backbone interact. energy: -2.043 local terms energy: -125.436471 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -338.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731529 (E_RNA) where: Base-Base interactions energy: -243.927 where: short stacking energy: -107.472 Base-Backbone interact. energy: 0.668 local terms energy: -104.473213 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -311.485693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.485693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.395217 (E_RNA) where: Base-Base interactions energy: -204.731 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.637 local terms energy: -109.027672 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -326.451522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.451522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.254090 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -108.194 Base-Backbone interact. energy: -0.291 local terms energy: -102.042923 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -496.368182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.368182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.264161 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -142.711 Base-Backbone interact. energy: 2.505 local terms energy: -147.146125 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -472.902153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.902153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.967894 (E_RNA) where: Base-Base interactions energy: -336.576 where: short stacking energy: -136.000 Base-Backbone interact. energy: 0.641 local terms energy: -140.032654 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -438.268263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.856637 (E_RNA) where: Base-Base interactions energy: -308.026 where: short stacking energy: -131.796 Base-Backbone interact. energy: -1.064 local terms energy: -134.766324 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -358.959464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.959464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.565875 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -108.423 Base-Backbone interact. energy: -1.623 local terms energy: -112.849312 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -395.246264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.246264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.276403 (E_RNA) where: Base-Base interactions energy: -271.719 where: short stacking energy: -126.497 Base-Backbone interact. energy: -1.003 local terms energy: -130.554530 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 8.030 (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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -368.280230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.280230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511469 (E_RNA) where: Base-Base interactions energy: -259.310 where: short stacking energy: -98.626 Base-Backbone interact. energy: 0.068 local terms energy: -116.269132 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 7.231 (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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -349.353236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.981034 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -103.742 Base-Backbone interact. energy: -1.569 local terms energy: -125.706631 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -341.636643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.636643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.288691 (E_RNA) where: Base-Base interactions energy: -223.398 where: short stacking energy: -91.332 Base-Backbone interact. energy: -1.122 local terms energy: -118.768878 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 1.652 (S_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: 271 Temperature: 1.300000 Total energy: -321.799154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.799154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.907986 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -85.412 Base-Backbone interact. energy: -1.315 local terms energy: -109.867622 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -312.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300699 (E_RNA) where: Base-Base interactions energy: -218.150 where: short stacking energy: -97.249 Base-Backbone interact. energy: 0.682 local terms energy: -96.832704 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 2.179 (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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -484.936627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.936627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.018096 (E_RNA) where: Base-Base interactions energy: -334.956 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.809 local terms energy: -151.253612 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 2.081 (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: 272 Temperature: 0.950000 Total energy: -487.693913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.693913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.104892 (E_RNA) where: Base-Base interactions energy: -344.360 where: short stacking energy: -126.822 Base-Backbone interact. energy: 2.205 local terms energy: -147.949850 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -432.524780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.524780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.708971 (E_RNA) where: Base-Base interactions energy: -299.839 where: short stacking energy: -127.228 Base-Backbone interact. energy: -0.868 local terms energy: -135.001209 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -346.573341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.573341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.323970 (E_RNA) where: Base-Base interactions energy: -225.181 where: short stacking energy: -98.619 Base-Backbone interact. energy: -1.284 local terms energy: -120.859382 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -397.530669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.530669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.796669 (E_RNA) where: Base-Base interactions energy: -269.285 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.747 local terms energy: -133.764474 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -377.130764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.130764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246352 (E_RNA) where: Base-Base interactions energy: -256.774 where: short stacking energy: -112.104 Base-Backbone interact. energy: 0.046 local terms energy: -130.518531 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -331.226292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.226292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.680389 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -102.048 Base-Backbone interact. energy: 0.499 local terms energy: -114.873647 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -20.870 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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -341.240873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.240873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053632 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.509 local terms energy: -106.908318 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -330.149022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.149022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.182920 (E_RNA) where: Base-Base interactions energy: -220.441 where: short stacking energy: -92.491 Base-Backbone interact. energy: -1.311 local terms energy: -114.430889 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -282.881510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.881510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.445662 (E_RNA) where: Base-Base interactions energy: -196.500 where: short stacking energy: -79.815 Base-Backbone interact. energy: 0.132 local terms energy: -90.077775 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -498.667637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.667637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863731 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.378 local terms energy: -154.489543 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -481.569390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.242355 (E_RNA) where: Base-Base interactions energy: -351.777 where: short stacking energy: -136.630 Base-Backbone interact. energy: -0.547 local terms energy: -130.917737 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -453.231562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.231562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.665159 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -137.317 Base-Backbone interact. energy: -2.849 local terms energy: -143.363118 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 6.434 (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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -408.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.602990 (E_RNA) where: Base-Base interactions energy: -280.410 where: short stacking energy: -115.872 Base-Backbone interact. energy: 0.625 local terms energy: -134.817673 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -354.732543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.732543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.521452 (E_RNA) where: Base-Base interactions energy: -220.044 where: short stacking energy: -108.422 Base-Backbone interact. energy: -1.407 local terms energy: -134.070463 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -399.069673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.069673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.489004 (E_RNA) where: Base-Base interactions energy: -278.730 where: short stacking energy: -124.231 Base-Backbone interact. energy: -0.577 local terms energy: -125.182639 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 5.419 (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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -344.179807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.179807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.660868 (E_RNA) where: Base-Base interactions energy: -215.315 where: short stacking energy: -105.261 Base-Backbone interact. energy: -0.991 local terms energy: -138.355099 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -312.621523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.340352 (E_RNA) where: Base-Base interactions energy: -212.375 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.503 local terms energy: -103.461744 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -318.909661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972349 (E_RNA) where: Base-Base interactions energy: -199.954 where: short stacking energy: -92.276 Base-Backbone interact. energy: -1.348 local terms energy: -122.669766 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -280.793786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.793786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.598438 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -78.596 Base-Backbone interact. energy: -1.152 local terms energy: -96.564117 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -496.565453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.565453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.096106 (E_RNA) where: Base-Base interactions energy: -348.641 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.220 local terms energy: -150.235141 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -475.327989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.327989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.691518 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.594 local terms energy: -148.335743 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -446.964171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.964171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.224475 (E_RNA) where: Base-Base interactions energy: -321.593 where: short stacking energy: -134.003 Base-Backbone interact. energy: 0.343 local terms energy: -129.974162 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -396.778275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.778275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.744370 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -114.589 Base-Backbone interact. energy: -1.384 local terms energy: -134.556738 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -386.152677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.510600 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -100.521 Base-Backbone interact. energy: -0.304 local terms energy: -130.992843 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -340.182358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.182358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699191 (E_RNA) where: Base-Base interactions energy: -227.824 where: short stacking energy: -97.932 Base-Backbone interact. energy: -0.982 local terms energy: -111.892592 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -347.389478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.389478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.594260 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.372 local terms energy: -120.592691 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 7.205 (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: 274 Temperature: 1.250000 Total energy: -321.675336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.675336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.311044 (E_RNA) where: Base-Base interactions energy: -215.298 where: short stacking energy: -97.690 Base-Backbone interact. energy: -0.482 local terms energy: -110.530887 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -300.274654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.274654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671306 (E_RNA) where: Base-Base interactions energy: -188.805 where: short stacking energy: -83.904 Base-Backbone interact. energy: -1.533 local terms energy: -114.332712 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -291.529530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.529530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.988340 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -70.316 Base-Backbone interact. energy: -1.265 local terms energy: -101.299669 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -12.729 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -496.333834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266975 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.446 local terms energy: -142.217343 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -478.558116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.558116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189801 (E_RNA) where: Base-Base interactions energy: -331.936 where: short stacking energy: -132.900 Base-Backbone interact. energy: 0.673 local terms energy: -150.927306 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 3.632 (S_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: 275 Temperature: 1.000000 Total energy: -436.168741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.168741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837739 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -116.180 Base-Backbone interact. energy: -1.928 local terms energy: -141.577041 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -393.236750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.771782 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -115.293 Base-Backbone interact. energy: -1.133 local terms energy: -137.115984 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -392.751762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.751762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.822213 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -108.768 Base-Backbone interact. energy: -2.374 local terms energy: -116.530356 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 4.070 (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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -350.843913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.843913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.045993 (E_RNA) where: Base-Base interactions energy: -232.166 where: short stacking energy: -102.629 Base-Backbone interact. energy: 0.570 local terms energy: -119.450084 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -19.140 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -354.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.786705 (E_RNA) where: Base-Base interactions energy: -234.330 where: short stacking energy: -109.273 Base-Backbone interact. energy: -1.585 local terms energy: -124.871878 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -322.357654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.687840 (E_RNA) where: Base-Base interactions energy: -209.947 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.851 local terms energy: -114.890040 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -310.458508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.458508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.857858 (E_RNA) where: Base-Base interactions energy: -210.749 where: short stacking energy: -83.789 Base-Backbone interact. energy: -1.337 local terms energy: -100.772462 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -298.894287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.220987 (E_RNA) where: Base-Base interactions energy: -205.179 where: short stacking energy: -83.880 Base-Backbone interact. energy: 0.938 local terms energy: -94.979499 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -14.632 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -489.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836096 (E_RNA) where: Base-Base interactions energy: -340.549 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.577 local terms energy: -150.710538 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 2.128 (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: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -484.406384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.406384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172969 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -132.950 Base-Backbone interact. energy: 5.191 local terms energy: -148.612593 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -454.425042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.335814 (E_RNA) where: Base-Base interactions energy: -309.494 where: short stacking energy: -125.645 Base-Backbone interact. energy: -1.246 local terms energy: -147.595778 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -412.696465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.696465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785882 (E_RNA) where: Base-Base interactions energy: -283.471 where: short stacking energy: -124.081 Base-Backbone interact. energy: -2.166 local terms energy: -133.149363 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 6.089 (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: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -392.818658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.770164 (E_RNA) where: Base-Base interactions energy: -279.725 where: short stacking energy: -110.212 Base-Backbone interact. energy: 2.622 local terms energy: -120.667568 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -333.452845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.452845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.777185 (E_RNA) where: Base-Base interactions energy: -204.051 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.413 local terms energy: -131.313274 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -335.804006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.804006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.069964 (E_RNA) where: Base-Base interactions energy: -234.146 where: short stacking energy: -102.582 Base-Backbone interact. energy: 7.220 local terms energy: -109.143350 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -21.203 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -336.305691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.305691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531802 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -105.352 Base-Backbone interact. energy: -0.885 local terms energy: -104.821990 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 5.226 (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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -304.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164704 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -73.164 Base-Backbone interact. energy: -2.708 local terms energy: -105.186699 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -293.851118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.851118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.140041 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -91.791 Base-Backbone interact. energy: 0.082 local terms energy: -96.296265 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -490.558549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761170 (E_RNA) where: Base-Base interactions energy: -340.513 where: short stacking energy: -147.319 Base-Backbone interact. energy: 0.394 local terms energy: -153.642171 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -453.441011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.441011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771291 (E_RNA) where: Base-Base interactions energy: -314.238 where: short stacking energy: -131.362 Base-Backbone interact. energy: -0.656 local terms energy: -144.877959 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -461.673974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844896 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.735 local terms energy: -146.775564 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -35.559 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -423.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.334564 (E_RNA) where: Base-Base interactions energy: -282.612 where: short stacking energy: -116.059 Base-Backbone interact. energy: -1.500 local terms energy: -145.223258 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -385.310760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.310760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310507 (E_RNA) where: Base-Base interactions energy: -258.166 where: short stacking energy: -117.067 Base-Backbone interact. energy: -1.802 local terms energy: -132.342592 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -376.760782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.760782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.295592 (E_RNA) where: Base-Base interactions energy: -247.836 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.734 local terms energy: -133.725331 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -325.532949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.532949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.442641 (E_RNA) where: Base-Base interactions energy: -210.345 where: short stacking energy: -91.723 Base-Backbone interact. energy: 1.349 local terms energy: -117.446256 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -328.372960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.194744 (E_RNA) where: Base-Base interactions energy: -220.313 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.811 local terms energy: -116.070456 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -305.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.787307 (E_RNA) where: Base-Base interactions energy: -219.040 where: short stacking energy: -81.468 Base-Backbone interact. energy: 1.113 local terms energy: -95.860642 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 8.159 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -302.444062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973672 (E_RNA) where: Base-Base interactions energy: -200.746 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.171 local terms energy: -113.056339 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 11.530 (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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -458.416739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.416739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.327242 (E_RNA) where: Base-Base interactions energy: -313.776 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.805 local terms energy: -148.746191 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -479.232852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.232852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.901167 (E_RNA) where: Base-Base interactions energy: -345.042 where: short stacking energy: -142.299 Base-Backbone interact. energy: 0.632 local terms energy: -137.491155 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -455.358641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.358641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550907 (E_RNA) where: Base-Base interactions energy: -312.701 where: short stacking energy: -114.665 Base-Backbone interact. energy: -3.814 local terms energy: -139.036198 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -26.931 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -413.425566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.425566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.148801 (E_RNA) where: Base-Base interactions energy: -283.635 where: short stacking energy: -120.638 Base-Backbone interact. energy: 1.317 local terms energy: -133.830618 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -384.880653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.880653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.374649 (E_RNA) where: Base-Base interactions energy: -251.330 where: short stacking energy: -121.516 Base-Backbone interact. energy: -1.691 local terms energy: -137.352867 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -361.413420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.413420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.013918 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.633 local terms energy: -129.891844 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -344.338311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.338311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.710000 (E_RNA) where: Base-Base interactions energy: -223.734 where: short stacking energy: -101.272 Base-Backbone interact. energy: -1.482 local terms energy: -125.493515 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -329.567932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.567932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.504850 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -91.118 Base-Backbone interact. energy: 0.698 local terms energy: -112.105911 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -302.396029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.396029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923268 (E_RNA) where: Base-Base interactions energy: -192.900 where: short stacking energy: -86.224 Base-Backbone interact. energy: -1.646 local terms energy: -111.377028 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -303.042985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.042985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.998396 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -86.268 Base-Backbone interact. energy: 0.759 local terms energy: -103.421523 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -459.825867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.825867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.441905 (E_RNA) where: Base-Base interactions energy: -319.364 where: short stacking energy: -129.429 Base-Backbone interact. energy: -0.685 local terms energy: -144.393371 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -485.334792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.084162 (E_RNA) where: Base-Base interactions energy: -343.377 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.530 local terms energy: -144.177647 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -34.670 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -446.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.164584 (E_RNA) where: Base-Base interactions energy: -307.950 where: short stacking energy: -127.141 Base-Backbone interact. energy: -1.044 local terms energy: -138.170475 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -32.676 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -405.413893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.413893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.425704 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.594 local terms energy: -112.662395 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -25.022 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: 279 Temperature: 1.100000 Total energy: -372.501287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.501287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.493252 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.585 local terms energy: -128.560816 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 6.992 (S_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: 279 Temperature: 1.150000 Total energy: -357.695650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.695650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.987436 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.980 local terms energy: -116.606747 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -359.908578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.094124 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -92.511 Base-Backbone interact. energy: -0.548 local terms energy: -111.484665 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -318.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.489929 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.533 local terms energy: -121.839929 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -328.280673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.280673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.946427 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.276 local terms energy: -105.391163 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -295.613235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.613235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.126220 (E_RNA) where: Base-Base interactions energy: -196.243 where: short stacking energy: -84.600 Base-Backbone interact. energy: -0.470 local terms energy: -103.413877 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -491.756413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.756413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.866993 (E_RNA) where: Base-Base interactions energy: -342.056 where: short stacking energy: -139.061 Base-Backbone interact. energy: 0.594 local terms energy: -152.404284 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 2.111 (S_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: 280 Temperature: 0.950000 Total energy: -450.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467013 (E_RNA) where: Base-Base interactions energy: -326.261 where: short stacking energy: -138.550 Base-Backbone interact. energy: -1.108 local terms energy: -126.097967 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 3.088 (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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -447.319300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.319300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.508600 (E_RNA) where: Base-Base interactions energy: -305.844 where: short stacking energy: -131.484 Base-Backbone interact. energy: 0.678 local terms energy: -142.342787 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -425.357037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.357037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.715895 (E_RNA) where: Base-Base interactions energy: -285.970 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.893 local terms energy: -138.852810 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -369.010055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.010055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.848938 (E_RNA) where: Base-Base interactions energy: -235.013 where: short stacking energy: -116.988 Base-Backbone interact. energy: -1.173 local terms energy: -133.663358 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -34.920 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -376.873112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181029 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.372 local terms energy: -129.557421 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -387.138592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.456603 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -112.672 Base-Backbone interact. energy: -1.464 local terms energy: -134.529638 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -308.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.855660 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -96.643 Base-Backbone interact. energy: 4.220 local terms energy: -107.251248 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 6.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -310.680624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.680624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.030286 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -82.351 Base-Backbone interact. energy: -1.682 local terms energy: -108.408577 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -304.145943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.145943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.437750 (E_RNA) where: Base-Base interactions energy: -199.404 where: short stacking energy: -84.688 Base-Backbone interact. energy: 8.233 local terms energy: -113.266321 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -482.823270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.823270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006313 (E_RNA) where: Base-Base interactions energy: -341.416 where: short stacking energy: -133.919 Base-Backbone interact. energy: 0.961 local terms energy: -144.551453 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -442.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.023864 (E_RNA) where: Base-Base interactions energy: -313.500 where: short stacking energy: -127.417 Base-Backbone interact. energy: -1.046 local terms energy: -128.478512 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -469.756896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.756896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.416435 (E_RNA) where: Base-Base interactions energy: -325.153 where: short stacking energy: -142.463 Base-Backbone interact. energy: -1.501 local terms energy: -148.762502 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 5.660 (S_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: 281 Temperature: 1.050000 Total energy: -437.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.126252 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.818 local terms energy: -127.951368 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -21.047 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -377.516727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.516727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.831589 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -114.611 Base-Backbone interact. energy: -1.818 local terms energy: -117.942700 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -364.124097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.716086 (E_RNA) where: Base-Base interactions energy: -253.824 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.006 local terms energy: -114.885703 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -349.787660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.298389 (E_RNA) where: Base-Base interactions energy: -231.686 where: short stacking energy: -105.144 Base-Backbone interact. energy: 1.662 local terms energy: -125.274438 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -330.856772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.856772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.837596 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -90.021 Base-Backbone interact. energy: -1.472 local terms energy: -101.065176 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -292.322697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.322697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964378 (E_RNA) where: Base-Base interactions energy: -190.822 where: short stacking energy: -87.814 Base-Backbone interact. energy: 0.772 local terms energy: -106.914878 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -298.663405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.663405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.487108 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -83.013 Base-Backbone interact. energy: -0.301 local terms energy: -103.145745 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -497.429346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.429346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.703926 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -138.035 Base-Backbone interact. energy: 2.386 local terms energy: -149.547415 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 2.275 (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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -472.061051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.061051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.181493 (E_RNA) where: Base-Base interactions energy: -324.034 where: short stacking energy: -131.690 Base-Backbone interact. energy: 0.160 local terms energy: -149.307713 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -441.121173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.121173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.281174 (E_RNA) where: Base-Base interactions energy: -310.235 where: short stacking energy: -117.787 Base-Backbone interact. energy: 1.608 local terms energy: -132.653493 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -25.656 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -427.608290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.608290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.644957 (E_RNA) where: Base-Base interactions energy: -295.090 where: short stacking energy: -127.033 Base-Backbone interact. energy: -1.064 local terms energy: -137.491633 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -405.853418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.853418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.828328 (E_RNA) where: Base-Base interactions energy: -277.471 where: short stacking energy: -124.479 Base-Backbone interact. energy: -0.529 local terms energy: -131.828424 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -347.727256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.058751 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -93.374 Base-Backbone interact. energy: -1.244 local terms energy: -123.515217 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -344.579540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.579540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.785666 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -101.924 Base-Backbone interact. energy: 5.099 local terms energy: -111.292579 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -17.935 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -328.870975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.870975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.605429 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.965 local terms energy: -105.840350 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 4.734 (S_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: -322.303315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.303315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.496178 (E_RNA) where: Base-Base interactions energy: -216.860 where: short stacking energy: -99.493 Base-Backbone interact. energy: -1.241 local terms energy: -105.394391 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -306.477215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.477215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.973525 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -73.579 Base-Backbone interact. energy: -0.394 local terms energy: -115.552320 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -498.535727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.535727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.102559 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -138.393 Base-Backbone interact. energy: 0.474 local terms energy: -147.733922 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 2.567 (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: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -465.475110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.475110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.768027 (E_RNA) where: Base-Base interactions energy: -310.203 where: short stacking energy: -131.407 Base-Backbone interact. energy: -1.991 local terms energy: -153.574501 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -37.189 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -441.347453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.347453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.767405 (E_RNA) where: Base-Base interactions energy: -298.658 where: short stacking energy: -113.470 Base-Backbone interact. energy: -2.251 local terms energy: -140.858956 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -422.332230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.332230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.146781 (E_RNA) where: Base-Base interactions energy: -293.194 where: short stacking energy: -127.117 Base-Backbone interact. energy: -1.411 local terms energy: -130.542397 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 2.815 (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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -384.034439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.034439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.082422 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -122.112 Base-Backbone interact. energy: -1.572 local terms energy: -131.062561 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 9.048 (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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -355.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.018539 (E_RNA) where: Base-Base interactions energy: -232.591 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.166 local terms energy: -129.261127 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -338.143237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.143237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.504590 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -95.821 Base-Backbone interact. energy: -1.953 local terms energy: -111.141608 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 4.361 (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: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -327.659118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.659118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.516809 (E_RNA) where: Base-Base interactions energy: -226.079 where: short stacking energy: -94.639 Base-Backbone interact. energy: 0.870 local terms energy: -104.307923 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -315.628830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.628830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.912164 (E_RNA) where: Base-Base interactions energy: -215.232 where: short stacking energy: -88.739 Base-Backbone interact. energy: -1.590 local terms energy: -104.090678 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -308.291271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.291271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.778163 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -91.285 Base-Backbone interact. energy: -0.934 local terms energy: -107.427745 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -514.215773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.215773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.652491 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -140.621 Base-Backbone interact. energy: -0.141 local terms energy: -149.529338 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -440.096283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.096283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.215691 (E_RNA) where: Base-Base interactions energy: -309.607 where: short stacking energy: -120.534 Base-Backbone interact. energy: -1.595 local terms energy: -129.014220 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -476.684016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.684016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.062212 (E_RNA) where: Base-Base interactions energy: -335.841 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.397 local terms energy: -140.824458 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -32.673 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: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -416.316704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.316704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.727000 (E_RNA) where: Base-Base interactions energy: -291.814 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.152 local terms energy: -129.761526 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -385.711669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.711669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.132132 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.249 local terms energy: -121.254724 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -351.831860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.843091 (E_RNA) where: Base-Base interactions energy: -234.588 where: short stacking energy: -113.907 Base-Backbone interact. energy: -1.384 local terms energy: -122.871001 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -340.875511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.875511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.971711 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -115.087 Base-Backbone interact. energy: -1.600 local terms energy: -116.082262 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 4.096 (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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -328.728920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.728920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.694232 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -88.656 Base-Backbone interact. energy: 0.310 local terms energy: -100.174100 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -318.761975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.418117 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -87.927 Base-Backbone interact. energy: 1.761 local terms energy: -106.193917 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 8.656 (S_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: 284 Temperature: 1.350000 Total energy: -289.155525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.155525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.275853 (E_RNA) where: Base-Base interactions energy: -185.789 where: short stacking energy: -78.274 Base-Backbone interact. energy: 4.824 local terms energy: -115.311488 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 7.120 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -501.070267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738450 (E_RNA) where: Base-Base interactions energy: -356.812 where: short stacking energy: -139.405 Base-Backbone interact. energy: -0.353 local terms energy: -146.573105 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -496.039956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147612 (E_RNA) where: Base-Base interactions energy: -339.792 where: short stacking energy: -135.680 Base-Backbone interact. energy: -0.094 local terms energy: -156.261375 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -35.738 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: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -439.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994390 (E_RNA) where: Base-Base interactions energy: -308.803 where: short stacking energy: -138.003 Base-Backbone interact. energy: 3.405 local terms energy: -134.595931 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -406.827906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.827906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.989693 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -135.038 Base-Backbone interact. energy: -1.375 local terms energy: -138.208282 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -391.318603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908076 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.964 local terms energy: -129.464048 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 8.589 (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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -331.228947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.228947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.806484 (E_RNA) where: Base-Base interactions energy: -210.382 where: short stacking energy: -92.368 Base-Backbone interact. energy: -1.277 local terms energy: -125.147453 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 5.578 (S_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: 285 Temperature: 1.200000 Total energy: -334.494522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.494522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.426195 (E_RNA) where: Base-Base interactions energy: -235.499 where: short stacking energy: -92.022 Base-Backbone interact. energy: -0.740 local terms energy: -104.186769 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -316.971257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.015980 (E_RNA) where: Base-Base interactions energy: -217.807 where: short stacking energy: -101.746 Base-Backbone interact. energy: -0.501 local terms energy: -105.707842 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 7.045 (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: 285 Temperature: 1.300000 Total energy: -314.217826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.217826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.158610 (E_RNA) where: Base-Base interactions energy: -210.532 where: short stacking energy: -82.141 Base-Backbone interact. energy: -0.845 local terms energy: -104.781262 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 1.941 (S_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: 285 Temperature: 1.350000 Total energy: -296.377086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.377086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.232943 (E_RNA) where: Base-Base interactions energy: -199.318 where: short stacking energy: -81.442 Base-Backbone interact. energy: 2.403 local terms energy: -102.318012 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -495.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994422 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.840 local terms energy: -143.787813 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -483.371518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.922400 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -134.893 Base-Backbone interact. energy: -1.258 local terms energy: -133.757655 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -433.774060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.774060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.291301 (E_RNA) where: Base-Base interactions energy: -305.698 where: short stacking energy: -124.735 Base-Backbone interact. energy: 5.885 local terms energy: -134.478948 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -361.867707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.867707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.072047 (E_RNA) where: Base-Base interactions energy: -232.775 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.986 local terms energy: -129.310949 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -377.824615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.824615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.521023 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -121.459 Base-Backbone interact. energy: -0.542 local terms energy: -123.531454 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -352.097579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.097579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.982638 (E_RNA) where: Base-Base interactions energy: -229.154 where: short stacking energy: -93.967 Base-Backbone interact. energy: -1.067 local terms energy: -124.760911 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -344.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.312019 (E_RNA) where: Base-Base interactions energy: -236.683 where: short stacking energy: -109.630 Base-Backbone interact. energy: -1.200 local terms energy: -109.429858 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -324.457611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.457611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.152049 (E_RNA) where: Base-Base interactions energy: -222.167 where: short stacking energy: -98.312 Base-Backbone interact. energy: -1.151 local terms energy: -107.834144 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -302.539769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.539769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.715033 (E_RNA) where: Base-Base interactions energy: -197.876 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.310 local terms energy: -107.529237 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -289.557823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.557823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.593346 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -83.595 Base-Backbone interact. energy: -0.822 local terms energy: -107.712374 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -501.929632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234275 (E_RNA) where: Base-Base interactions energy: -355.472 where: short stacking energy: -135.128 Base-Backbone interact. energy: 0.081 local terms energy: -148.842783 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -485.094847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.094847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293600 (E_RNA) where: Base-Base interactions energy: -346.032 where: short stacking energy: -137.141 Base-Backbone interact. energy: -0.299 local terms energy: -138.962423 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -446.576817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.576817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.846110 (E_RNA) where: Base-Base interactions energy: -313.298 where: short stacking energy: -142.226 Base-Backbone interact. energy: -0.571 local terms energy: -138.976541 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 6.269 (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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -369.313401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.475487 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -94.326 Base-Backbone interact. energy: -1.069 local terms energy: -135.394520 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -23.258 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -386.022293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.022293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519156 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -100.127 Base-Backbone interact. energy: 1.013 local terms energy: -124.034303 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -357.798176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.798176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.794594 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.614 local terms energy: -120.445986 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -356.228036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.228036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.777018 (E_RNA) where: Base-Base interactions energy: -240.247 where: short stacking energy: -110.507 Base-Backbone interact. energy: -1.304 local terms energy: -122.225676 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -322.095204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.095204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844049 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -88.898 Base-Backbone interact. energy: 4.995 local terms energy: -107.823297 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -325.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.181291 (E_RNA) where: Base-Base interactions energy: -214.209 where: short stacking energy: -91.696 Base-Backbone interact. energy: 0.500 local terms energy: -112.472941 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -23.186 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -300.536441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.536441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745768 (E_RNA) where: Base-Base interactions energy: -192.211 where: short stacking energy: -78.477 Base-Backbone interact. energy: -0.936 local terms energy: -109.598696 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -504.477908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.477908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.382919 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.900 local terms energy: -153.403141 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -479.943676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.943676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530464 (E_RNA) where: Base-Base interactions energy: -338.484 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.051 local terms energy: -141.996013 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.357 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: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -459.868067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.868067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.133828 (E_RNA) where: Base-Base interactions energy: -328.212 where: short stacking energy: -147.753 Base-Backbone interact. energy: 4.568 local terms energy: -136.489900 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.301 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -377.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582946 (E_RNA) where: Base-Base interactions energy: -243.127 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.471 local terms energy: -141.984838 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -421.636895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.636895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.648890 (E_RNA) where: Base-Base interactions energy: -295.972 where: short stacking energy: -123.982 Base-Backbone interact. energy: 0.786 local terms energy: -131.463160 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -364.963117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.199029 (E_RNA) where: Base-Base interactions energy: -232.381 where: short stacking energy: -96.961 Base-Backbone interact. energy: -1.633 local terms energy: -131.184704 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -24.653 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -322.090644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.090644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880929 (E_RNA) where: Base-Base interactions energy: -218.287 where: short stacking energy: -97.989 Base-Backbone interact. energy: -0.225 local terms energy: -110.368573 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -343.101129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.101129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.569505 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -95.833 Base-Backbone interact. energy: 8.935 local terms energy: -117.492610 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -288.388763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.388763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.076940 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -82.422 Base-Backbone interact. energy: -0.230 local terms energy: -104.178356 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 10.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -289.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.802940 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -81.466 Base-Backbone interact. energy: 1.411 local terms energy: -100.049411 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -508.096499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.813143 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -143.255 Base-Backbone interact. energy: 0.195 local terms energy: -148.280808 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -493.080908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.080908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.576731 (E_RNA) where: Base-Base interactions energy: -351.373 where: short stacking energy: -140.634 Base-Backbone interact. energy: 0.112 local terms energy: -142.315171 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.373 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: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -452.430028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.430028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.554704 (E_RNA) where: Base-Base interactions energy: -322.058 where: short stacking energy: -128.228 Base-Backbone interact. energy: -1.603 local terms energy: -128.893530 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -29.550 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -408.201656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.201656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.248196 (E_RNA) where: Base-Base interactions energy: -283.285 where: short stacking energy: -120.406 Base-Backbone interact. energy: 0.557 local terms energy: -133.520218 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 8.047 (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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -400.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.178651 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -111.919 Base-Backbone interact. energy: 1.386 local terms energy: -139.358857 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -342.914845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.914845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.208203 (E_RNA) where: Base-Base interactions energy: -223.348 where: short stacking energy: -107.948 Base-Backbone interact. energy: 0.506 local terms energy: -126.365253 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -24.717 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -340.250508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.689060 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.687 local terms energy: -119.073480 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 8.439 (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: 289 Temperature: 1.250000 Total energy: -341.297594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.496513 (E_RNA) where: Base-Base interactions energy: -227.257 where: short stacking energy: -90.277 Base-Backbone interact. energy: 4.078 local terms energy: -118.317479 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -317.267292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.267292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075444 (E_RNA) where: Base-Base interactions energy: -215.378 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.851 local terms energy: -105.846959 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -293.503196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.503196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.791691 (E_RNA) where: Base-Base interactions energy: -190.206 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.299 local terms energy: -105.286853 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -506.305771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.245666 (E_RNA) where: Base-Base interactions energy: -369.042 where: short stacking energy: -130.318 Base-Backbone interact. energy: 2.782 local terms energy: -141.986140 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -486.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414597 (E_RNA) where: Base-Base interactions energy: -334.354 where: short stacking energy: -139.204 Base-Backbone interact. energy: -1.750 local terms energy: -150.310651 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -414.960860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.960860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.422038 (E_RNA) where: Base-Base interactions energy: -288.895 where: short stacking energy: -110.061 Base-Backbone interact. energy: 0.004 local terms energy: -130.530513 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -450.989998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.989998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.466060 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -130.369 Base-Backbone interact. energy: 5.138 local terms energy: -146.879970 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -30.723 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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -386.809824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.809824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.160159 (E_RNA) where: Base-Base interactions energy: -260.721 where: short stacking energy: -116.765 Base-Backbone interact. energy: -1.208 local terms energy: -126.231453 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -364.226847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.804272 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -110.534 Base-Backbone interact. energy: -0.303 local terms energy: -116.576896 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -33.730 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -362.219843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372573 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -113.204 Base-Backbone interact. energy: -1.362 local terms energy: -120.216540 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -309.913680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.913680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.437409 (E_RNA) where: Base-Base interactions energy: -214.869 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.747 local terms energy: -96.821289 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -4.839 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -336.652911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.812572 (E_RNA) where: Base-Base interactions energy: -210.909 where: short stacking energy: -86.698 Base-Backbone interact. energy: -1.215 local terms energy: -125.688833 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -275.104156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.104156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.017617 (E_RNA) where: Base-Base interactions energy: -178.928 where: short stacking energy: -67.220 Base-Backbone interact. energy: -1.583 local terms energy: -97.506321 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -498.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810981 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -130.838 Base-Backbone interact. energy: 1.187 local terms energy: -146.952059 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.969 (S_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: 291 Temperature: 0.950000 Total energy: -489.097380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.342036 (E_RNA) where: Base-Base interactions energy: -340.912 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.693 local terms energy: -147.736510 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -32.889 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -419.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298259 (E_RNA) where: Base-Base interactions energy: -286.082 where: short stacking energy: -125.624 Base-Backbone interact. energy: -1.260 local terms energy: -136.955647 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -418.220340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.220340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.403630 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -118.218 Base-Backbone interact. energy: -1.293 local terms energy: -117.429341 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -21.398 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: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -379.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.670867 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.339 local terms energy: -134.534193 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -398.433092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.433092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.268939 (E_RNA) where: Base-Base interactions energy: -274.008 where: short stacking energy: -110.268 Base-Backbone interact. energy: 0.622 local terms energy: -131.882881 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 6.836 (S_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: 291 Temperature: 1.200000 Total energy: -335.247428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992180 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -110.100 Base-Backbone interact. energy: 0.893 local terms energy: -110.685200 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 7.745 (S_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: 291 Temperature: 1.250000 Total energy: -341.094692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.094692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.199967 (E_RNA) where: Base-Base interactions energy: -225.939 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.417 local terms energy: -119.844438 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 5.105 (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: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -314.247881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.247881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.674979 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.355 local terms energy: -116.919723 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -19.072 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: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -300.382658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.902498 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.597 local terms energy: -98.872330 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -497.664784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.664784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305384 (E_RNA) where: Base-Base interactions energy: -348.737 where: short stacking energy: -140.573 Base-Backbone interact. energy: -1.881 local terms energy: -147.687737 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -501.080314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.080314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.906890 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -135.506 Base-Backbone interact. energy: 1.720 local terms energy: -157.483205 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -421.376491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.376491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.066167 (E_RNA) where: Base-Base interactions energy: -298.093 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.303 local terms energy: -125.670038 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 2.690 (S_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: 292 Temperature: 1.050000 Total energy: -454.496313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.496313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.629509 (E_RNA) where: Base-Base interactions energy: -308.543 where: short stacking energy: -133.177 Base-Backbone interact. energy: -0.959 local terms energy: -149.126904 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 4.133 (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: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -410.459448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.459448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.676700 (E_RNA) where: Base-Base interactions energy: -286.520 where: short stacking energy: -123.943 Base-Backbone interact. energy: -0.146 local terms energy: -131.010734 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -344.951563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.421858 (E_RNA) where: Base-Base interactions energy: -226.439 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.345 local terms energy: -122.638448 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -341.281996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.281996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574180 (E_RNA) where: Base-Base interactions energy: -224.408 where: short stacking energy: -89.876 Base-Backbone interact. energy: 1.502 local terms energy: -122.667361 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -323.482558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.482558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.049002 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.932 local terms energy: -117.075239 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -292.473207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.020497 (E_RNA) where: Base-Base interactions energy: -187.934 where: short stacking energy: -86.227 Base-Backbone interact. energy: 1.187 local terms energy: -116.274262 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 10.547 (S_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: 292 Temperature: 1.350000 Total energy: -311.207949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.207949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577866 (E_RNA) where: Base-Base interactions energy: -192.057 where: short stacking energy: -91.513 Base-Backbone interact. energy: 0.399 local terms energy: -120.919576 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -20.963 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -495.399132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.399132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.710093 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.782 local terms energy: -143.244959 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -32.112 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -499.341927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154385 (E_RNA) where: Base-Base interactions energy: -359.223 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.244 local terms energy: -142.176176 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -422.005263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.005263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.037232 (E_RNA) where: Base-Base interactions energy: -295.745 where: short stacking energy: -116.921 Base-Backbone interact. energy: -1.717 local terms energy: -128.575161 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -444.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106359 (E_RNA) where: Base-Base interactions energy: -312.009 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.879 local terms energy: -139.218488 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 7.702 (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: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -410.118579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.118579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.432510 (E_RNA) where: Base-Base interactions energy: -301.090 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.759 local terms energy: -115.583572 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -359.953870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.953870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494678 (E_RNA) where: Base-Base interactions energy: -240.045 where: short stacking energy: -111.234 Base-Backbone interact. energy: 0.431 local terms energy: -127.880759 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -352.788677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.788677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.476293 (E_RNA) where: Base-Base interactions energy: -228.102 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.030 local terms energy: -125.345184 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -306.215011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.215011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.051427 (E_RNA) where: Base-Base interactions energy: -205.106 where: short stacking energy: -83.155 Base-Backbone interact. energy: 0.469 local terms energy: -112.414644 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -299.683101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.683101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474268 (E_RNA) where: Base-Base interactions energy: -208.822 where: short stacking energy: -90.711 Base-Backbone interact. energy: 0.728 local terms energy: -98.379514 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -305.374075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.374075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.016804 (E_RNA) where: Base-Base interactions energy: -205.503 where: short stacking energy: -89.404 Base-Backbone interact. energy: 3.013 local terms energy: -103.526102 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -24.785 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: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -501.804457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.804457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538571 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -141.067 Base-Backbone interact. energy: 0.376 local terms energy: -145.864956 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.734 (S_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: 294 Temperature: 0.950000 Total energy: -481.305349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.305349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.532589 (E_RNA) where: Base-Base interactions energy: -335.585 where: short stacking energy: -131.290 Base-Backbone interact. energy: 0.429 local terms energy: -146.376411 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -36.977 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -427.943509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.943509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001831 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -125.493 Base-Backbone interact. energy: -1.428 local terms energy: -144.763309 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -433.935138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.410829 (E_RNA) where: Base-Base interactions energy: -305.234 where: short stacking energy: -114.138 Base-Backbone interact. energy: -2.439 local terms energy: -131.738440 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -414.819139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.819139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.591865 (E_RNA) where: Base-Base interactions energy: -296.853 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.925 local terms energy: -122.813608 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -331.197896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.197896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403729 (E_RNA) where: Base-Base interactions energy: -218.060 where: short stacking energy: -97.677 Base-Backbone interact. energy: -1.198 local terms energy: -114.146139 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -333.411856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.411856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.744718 (E_RNA) where: Base-Base interactions energy: -229.090 where: short stacking energy: -93.573 Base-Backbone interact. energy: -1.482 local terms energy: -108.172260 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -312.569987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.569987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.739805 (E_RNA) where: Base-Base interactions energy: -208.549 where: short stacking energy: -89.950 Base-Backbone interact. energy: -1.446 local terms energy: -108.744420 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -306.947953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.947953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.131344 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -82.191 Base-Backbone interact. energy: -1.559 local terms energy: -112.383877 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 8.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -289.801123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.801123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.898253 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -77.430 Base-Backbone interact. energy: -0.806 local terms energy: -111.888092 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -496.018406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468701 (E_RNA) where: Base-Base interactions energy: -350.963 where: short stacking energy: -138.364 Base-Backbone interact. energy: 1.688 local terms energy: -149.193855 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -481.342171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.342171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.714689 (E_RNA) where: Base-Base interactions energy: -335.776 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.711 local terms energy: -145.226822 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -34.854 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: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -427.411294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.411294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.707368 (E_RNA) where: Base-Base interactions energy: -284.954 where: short stacking energy: -114.861 Base-Backbone interact. energy: -2.579 local terms energy: -144.174222 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -438.891134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.891134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.878712 (E_RNA) where: Base-Base interactions energy: -304.312 where: short stacking energy: -122.149 Base-Backbone interact. energy: -1.341 local terms energy: -137.225586 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 3.988 (S_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: 295 Temperature: 1.100000 Total energy: -399.265960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.265960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791770 (E_RNA) where: Base-Base interactions energy: -280.444 where: short stacking energy: -107.880 Base-Backbone interact. energy: 0.121 local terms energy: -123.468417 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -339.985134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.985134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.020241 (E_RNA) where: Base-Base interactions energy: -222.414 where: short stacking energy: -97.990 Base-Backbone interact. energy: -0.118 local terms energy: -127.488750 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 10.035 (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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -342.674990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.998599 (E_RNA) where: Base-Base interactions energy: -232.112 where: short stacking energy: -99.323 Base-Backbone interact. energy: -0.238 local terms energy: -116.648312 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -331.422693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.422693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640649 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -102.294 Base-Backbone interact. energy: -0.506 local terms energy: -123.060816 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -21.107 Dist. restrs. and SS energy: 6.218 (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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -313.095816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.095816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.953375 (E_RNA) where: Base-Base interactions energy: -211.372 where: short stacking energy: -91.117 Base-Backbone interact. energy: -1.811 local terms energy: -104.770156 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -309.011078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.011078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406056 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -75.672 Base-Backbone interact. energy: 0.340 local terms energy: -116.429871 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -502.279094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332876 (E_RNA) where: Base-Base interactions energy: -351.448 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.095 local terms energy: -150.789466 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -494.266830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.266830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.954200 (E_RNA) where: Base-Base interactions energy: -351.643 where: short stacking energy: -130.980 Base-Backbone interact. energy: 0.267 local terms energy: -145.578609 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 2.687 (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: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -441.597753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.597753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.181809 (E_RNA) where: Base-Base interactions energy: -314.620 where: short stacking energy: -126.681 Base-Backbone interact. energy: 1.152 local terms energy: -135.713143 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 7.584 (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: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -420.882975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.882975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.464549 (E_RNA) where: Base-Base interactions energy: -290.291 where: short stacking energy: -112.914 Base-Backbone interact. energy: -1.687 local terms energy: -134.486802 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -29.603 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -392.894763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.894763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.910644 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -113.131 Base-Backbone interact. energy: 0.721 local terms energy: -123.111720 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -23.419 Dist. restrs. and SS energy: 10.016 (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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -369.324973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.324973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882362 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -113.486 Base-Backbone interact. energy: 4.035 local terms energy: -126.128734 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -334.975737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.975737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.053983 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -85.751 Base-Backbone interact. energy: -1.456 local terms energy: -125.223816 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 4.078 (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: 296 Temperature: 1.250000 Total energy: -348.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.053472 (E_RNA) where: Base-Base interactions energy: -246.388 where: short stacking energy: -113.257 Base-Backbone interact. energy: -0.804 local terms energy: -105.862226 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -309.404400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.404400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.950826 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -83.263 Base-Backbone interact. energy: 1.255 local terms energy: -115.212461 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -293.022887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.022887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.483298 (E_RNA) where: Base-Base interactions energy: -202.573 where: short stacking energy: -90.306 Base-Backbone interact. energy: -0.479 local terms energy: -94.431413 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -498.747034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.747034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857529 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -145.390 Base-Backbone interact. energy: -1.194 local terms energy: -143.347513 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -39.352 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -483.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184546 (E_RNA) where: Base-Base interactions energy: -339.227 where: short stacking energy: -132.027 Base-Backbone interact. energy: 1.730 local terms energy: -147.686768 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -420.226552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.226552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.782184 (E_RNA) where: Base-Base interactions energy: -287.126 where: short stacking energy: -112.741 Base-Backbone interact. energy: -1.131 local terms energy: -135.525107 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -407.138335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.138335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.781867 (E_RNA) where: Base-Base interactions energy: -289.484 where: short stacking energy: -124.208 Base-Backbone interact. energy: 0.987 local terms energy: -123.284812 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -415.984191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.984191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.975071 (E_RNA) where: Base-Base interactions energy: -278.793 where: short stacking energy: -113.431 Base-Backbone interact. energy: 1.383 local terms energy: -139.565712 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -26.496 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -348.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.832130 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.656 local terms energy: -118.002216 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -339.273009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209818 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -92.157 Base-Backbone interact. energy: -1.905 local terms energy: -112.471856 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -322.847932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.847932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.372714 (E_RNA) where: Base-Base interactions energy: -216.038 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.698 local terms energy: -113.636467 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -311.474572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.474572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.258455 (E_RNA) where: Base-Base interactions energy: -205.607 where: short stacking energy: -79.090 Base-Backbone interact. energy: -2.377 local terms energy: -105.274782 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -295.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.909651 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.545 local terms energy: -113.002615 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -510.259089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.245246 (E_RNA) where: Base-Base interactions energy: -376.338 where: short stacking energy: -138.156 Base-Backbone interact. energy: -0.079 local terms energy: -135.828327 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 1.986 (S_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: 298 Temperature: 0.950000 Total energy: -489.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.776399 (E_RNA) where: Base-Base interactions energy: -340.879 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.348 local terms energy: -148.549117 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -34.893 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: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -429.856729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.856729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.240370 (E_RNA) where: Base-Base interactions energy: -294.524 where: short stacking energy: -116.245 Base-Backbone interact. energy: -2.450 local terms energy: -133.266502 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -25.038 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -416.541931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.541931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.443150 (E_RNA) where: Base-Base interactions energy: -288.075 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.621 local terms energy: -134.747962 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -346.835117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.835117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.939901 (E_RNA) where: Base-Base interactions energy: -219.949 where: short stacking energy: -91.412 Base-Backbone interact. energy: 5.078 local terms energy: -132.069663 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -383.849321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.318265 (E_RNA) where: Base-Base interactions energy: -265.102 where: short stacking energy: -93.404 Base-Backbone interact. energy: 1.209 local terms energy: -120.425473 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -18.811 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -339.491010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761552 (E_RNA) where: Base-Base interactions energy: -233.642 where: short stacking energy: -93.975 Base-Backbone interact. energy: -0.947 local terms energy: -109.172362 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 4.271 (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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -322.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.883521 (E_RNA) where: Base-Base interactions energy: -217.313 where: short stacking energy: -86.532 Base-Backbone interact. energy: 0.163 local terms energy: -111.733824 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -315.036725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.036725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.127407 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.819 local terms energy: -108.381925 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -301.001548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.001548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.684523 (E_RNA) where: Base-Base interactions energy: -193.560 where: short stacking energy: -79.844 Base-Backbone interact. energy: -1.919 local terms energy: -110.204757 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -498.335606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.335606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687527 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.143 local terms energy: -138.743067 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -479.020745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.209465 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -134.034 Base-Backbone interact. energy: -3.439 local terms energy: -147.847259 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -37.099 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -430.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.627764 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -129.028 Base-Backbone interact. energy: -1.690 local terms energy: -137.890737 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -404.499318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.499318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.755933 (E_RNA) where: Base-Base interactions energy: -266.737 where: short stacking energy: -104.929 Base-Backbone interact. energy: -4.762 local terms energy: -136.256778 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -349.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.744709 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -99.503 Base-Backbone interact. energy: -1.528 local terms energy: -122.005899 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.781 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -354.161563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.161563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.278711 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.543 local terms energy: -125.043421 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 8.117 (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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -356.632963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.632963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572361 (E_RNA) where: Base-Base interactions energy: -235.778 where: short stacking energy: -99.598 Base-Backbone interact. energy: -0.531 local terms energy: -121.263354 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -334.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.609462 (E_RNA) where: Base-Base interactions energy: -224.823 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.940 local terms energy: -113.846561 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -315.528742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.477402 (E_RNA) where: Base-Base interactions energy: -224.399 where: short stacking energy: -90.388 Base-Backbone interact. energy: 3.449 local terms energy: -102.526632 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 7.949 (S_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: -281.300529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.679424 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -74.207 Base-Backbone interact. energy: -1.571 local terms energy: -115.026732 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -499.042126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.042126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458714 (E_RNA) where: Base-Base interactions energy: -358.763 where: short stacking energy: -135.321 Base-Backbone interact. energy: 1.648 local terms energy: -144.344211 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -484.161877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.161877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.361522 (E_RNA) where: Base-Base interactions energy: -342.363 where: short stacking energy: -133.164 Base-Backbone interact. energy: 0.602 local terms energy: -142.600378 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -34.616 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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -428.347122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.347122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.878658 (E_RNA) where: Base-Base interactions energy: -296.503 where: short stacking energy: -112.427 Base-Backbone interact. energy: 0.572 local terms energy: -135.947650 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -408.072172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.072172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.872717 (E_RNA) where: Base-Base interactions energy: -289.818 where: short stacking energy: -113.549 Base-Backbone interact. energy: -1.208 local terms energy: -120.846631 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -363.457678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.457678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.711624 (E_RNA) where: Base-Base interactions energy: -239.881 where: short stacking energy: -105.464 Base-Backbone interact. energy: -1.295 local terms energy: -129.535803 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 7.254 (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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -359.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.299702 (E_RNA) where: Base-Base interactions energy: -242.829 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.676 local terms energy: -121.794638 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 5.953 (S_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: 300 Temperature: 1.200000 Total energy: -331.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.022580 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -100.436 Base-Backbone interact. energy: 1.551 local terms energy: -122.252471 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -343.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.904778 (E_RNA) where: Base-Base interactions energy: -230.515 where: short stacking energy: -91.464 Base-Backbone interact. energy: 0.319 local terms energy: -113.708974 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -306.580289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.580289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.558582 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.354 local terms energy: -108.914769 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 6.978 (S_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: 300 Temperature: 1.350000 Total energy: -282.673016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.673016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.005259 (E_RNA) where: Base-Base interactions energy: -193.659 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.761 local terms energy: -92.585736 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -509.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.220699 (E_RNA) where: Base-Base interactions energy: -366.740 where: short stacking energy: -140.341 Base-Backbone interact. energy: 2.433 local terms energy: -147.913903 where: bonds (distance) C4'-P energy: -34.154 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -462.244872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.244872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.852686 (E_RNA) where: Base-Base interactions energy: -317.135 where: short stacking energy: -124.307 Base-Backbone interact. energy: -1.780 local terms energy: -143.937673 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -428.990558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.990558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.492820 (E_RNA) where: Base-Base interactions energy: -285.182 where: short stacking energy: -117.937 Base-Backbone interact. energy: -1.144 local terms energy: -146.166295 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 3.502 (S_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: 301 Temperature: 1.050000 Total energy: -384.750043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.750043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.021064 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -107.410 Base-Backbone interact. energy: 0.611 local terms energy: -134.854672 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 7.271 (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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -393.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.940398 (E_RNA) where: Base-Base interactions energy: -266.913 where: short stacking energy: -114.498 Base-Backbone interact. energy: -2.043 local terms energy: -131.984430 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -339.187465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.187465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.260903 (E_RNA) where: Base-Base interactions energy: -223.831 where: short stacking energy: -104.427 Base-Backbone interact. energy: -0.715 local terms energy: -117.715205 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 3.073 (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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -339.568344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.568344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173651 (E_RNA) where: Base-Base interactions energy: -233.757 where: short stacking energy: -104.995 Base-Backbone interact. energy: 4.333 local terms energy: -113.750048 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -316.299248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.036503 (E_RNA) where: Base-Base interactions energy: -210.290 where: short stacking energy: -82.155 Base-Backbone interact. energy: 1.049 local terms energy: -113.795588 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -309.803016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814589 (E_RNA) where: Base-Base interactions energy: -202.315 where: short stacking energy: -84.893 Base-Backbone interact. energy: 0.103 local terms energy: -108.602068 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -15.835 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -307.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.431695 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.902 local terms energy: -101.478348 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -505.638281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.638281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.242274 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -135.332 Base-Backbone interact. energy: 2.662 local terms energy: -155.583182 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -472.997391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.997391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095393 (E_RNA) where: Base-Base interactions energy: -329.693 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.107 local terms energy: -143.295343 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -34.860 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -399.947519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922355 (E_RNA) where: Base-Base interactions energy: -265.589 where: short stacking energy: -105.945 Base-Backbone interact. energy: -1.781 local terms energy: -139.552574 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -431.877679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.210615 (E_RNA) where: Base-Base interactions energy: -295.442 where: short stacking energy: -125.259 Base-Backbone interact. energy: -1.647 local terms energy: -141.121630 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -400.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.051715 (E_RNA) where: Base-Base interactions energy: -275.832 where: short stacking energy: -117.040 Base-Backbone interact. energy: -1.277 local terms energy: -128.942668 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -350.742514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.742514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.005914 (E_RNA) where: Base-Base interactions energy: -238.919 where: short stacking energy: -109.019 Base-Backbone interact. energy: 4.981 local terms energy: -121.067480 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 4.263 (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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -359.123813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.123813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.780122 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.683 local terms energy: -124.836038 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 9.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -339.844877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.844877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.547288 (E_RNA) where: Base-Base interactions energy: -224.438 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.559 local terms energy: -122.550315 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 7.702 (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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -300.603110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.726546 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -75.753 Base-Backbone interact. energy: 1.911 local terms energy: -106.444596 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -12.845 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: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -294.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.521812 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -69.886 Base-Backbone interact. energy: -1.883 local terms energy: -106.085087 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -499.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.873608 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -142.174 Base-Backbone interact. energy: -2.457 local terms energy: -152.595258 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 2.293 (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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -469.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.820539 (E_RNA) where: Base-Base interactions energy: -331.706 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.391 local terms energy: -140.723410 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -410.411657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.411657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.861325 (E_RNA) where: Base-Base interactions energy: -268.902 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.518 local terms energy: -146.441380 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -409.791605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.791605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.885780 (E_RNA) where: Base-Base interactions energy: -297.126 where: short stacking energy: -116.551 Base-Backbone interact. energy: -1.484 local terms energy: -121.275125 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -413.104042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.236065 (E_RNA) where: Base-Base interactions energy: -289.445 where: short stacking energy: -118.079 Base-Backbone interact. energy: 0.349 local terms energy: -130.140411 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -391.124038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.124038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.596151 (E_RNA) where: Base-Base interactions energy: -274.908 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.386 local terms energy: -121.302618 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -344.214129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.632124 (E_RNA) where: Base-Base interactions energy: -223.067 where: short stacking energy: -106.982 Base-Backbone interact. energy: 1.316 local terms energy: -125.881290 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -333.750660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.750660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.735294 (E_RNA) where: Base-Base interactions energy: -231.197 where: short stacking energy: -92.198 Base-Backbone interact. energy: -1.307 local terms energy: -108.231399 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -322.898864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.898864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.912246 (E_RNA) where: Base-Base interactions energy: -218.407 where: short stacking energy: -86.396 Base-Backbone interact. energy: 0.216 local terms energy: -104.720723 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -16.270 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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -280.047265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.047265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.420840 (E_RNA) where: Base-Base interactions energy: -188.934 where: short stacking energy: -72.551 Base-Backbone interact. energy: -0.469 local terms energy: -99.017740 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -500.411325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.411325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363274 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.439 local terms energy: -141.473659 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -480.303458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.303458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.095852 (E_RNA) where: Base-Base interactions energy: -338.022 where: short stacking energy: -135.429 Base-Backbone interact. energy: 0.134 local terms energy: -146.207573 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 3.792 (S_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: 304 Temperature: 1.000000 Total energy: -420.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.870610 (E_RNA) where: Base-Base interactions energy: -292.246 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.861 local terms energy: -130.764196 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 3.623 (S_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: 304 Temperature: 1.050000 Total energy: -390.351606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.611833 (E_RNA) where: Base-Base interactions energy: -272.909 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.744 local terms energy: -121.958483 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -400.217297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.217297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455349 (E_RNA) where: Base-Base interactions energy: -278.752 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.905 local terms energy: -127.798039 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -344.867009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.867009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037310 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -114.479 Base-Backbone interact. energy: 2.316 local terms energy: -111.035364 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 3.170 (S_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: 304 Temperature: 1.200000 Total energy: -344.442627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.442627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.442096 (E_RNA) where: Base-Base interactions energy: -222.990 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.393 local terms energy: -123.058452 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -323.284122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.284122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.254548 (E_RNA) where: Base-Base interactions energy: -200.260 where: short stacking energy: -93.049 Base-Backbone interact. energy: -1.548 local terms energy: -124.446473 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 2.970 (S_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: 304 Temperature: 1.300000 Total energy: -293.537433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.537433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.380154 (E_RNA) where: Base-Base interactions energy: -193.760 where: short stacking energy: -77.797 Base-Backbone interact. energy: 0.461 local terms energy: -109.081475 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -304.573582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.573582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.100606 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -79.280 Base-Backbone interact. energy: 0.568 local terms energy: -100.016272 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -508.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.941493 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -144.345 Base-Backbone interact. energy: -1.184 local terms energy: -153.812365 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -442.476233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.476233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476320 (E_RNA) where: Base-Base interactions energy: -299.095 where: short stacking energy: -130.014 Base-Backbone interact. energy: 0.437 local terms energy: -148.818215 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 5.000 (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: 305 Temperature: 1.000000 Total energy: -462.181231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.181231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.571706 (E_RNA) where: Base-Base interactions energy: -331.572 where: short stacking energy: -121.338 Base-Backbone interact. energy: -0.218 local terms energy: -132.781689 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -398.641512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.989439 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -114.384 Base-Backbone interact. energy: -1.368 local terms energy: -136.393282 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -31.491 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -408.370657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.370657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.477588 (E_RNA) where: Base-Base interactions energy: -281.464 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.961 local terms energy: -132.052030 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 6.107 (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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -350.492378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.492378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.142618 (E_RNA) where: Base-Base interactions energy: -232.596 where: short stacking energy: -101.010 Base-Backbone interact. energy: -1.559 local terms energy: -120.987649 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -333.007830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.007830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.710144 (E_RNA) where: Base-Base interactions energy: -226.649 where: short stacking energy: -99.484 Base-Backbone interact. energy: -2.496 local terms energy: -110.565413 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -324.203982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.203982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.764304 (E_RNA) where: Base-Base interactions energy: -230.253 where: short stacking energy: -95.529 Base-Backbone interact. energy: -1.351 local terms energy: -98.160691 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -310.324065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.324065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.779304 (E_RNA) where: Base-Base interactions energy: -207.321 where: short stacking energy: -73.547 Base-Backbone interact. energy: 2.426 local terms energy: -107.884168 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -291.896334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.896334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.727827 (E_RNA) where: Base-Base interactions energy: -193.362 where: short stacking energy: -77.738 Base-Backbone interact. energy: 0.133 local terms energy: -104.498273 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -502.408801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.408801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.729376 (E_RNA) where: Base-Base interactions energy: -365.808 where: short stacking energy: -128.324 Base-Backbone interact. energy: -2.518 local terms energy: -136.403110 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -449.415742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.415742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.013672 (E_RNA) where: Base-Base interactions energy: -312.457 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.968 local terms energy: -139.589315 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 3.598 (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: 306 Temperature: 1.000000 Total energy: -409.639957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.639957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.445195 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -131.436 Base-Backbone interact. energy: 0.514 local terms energy: -126.262833 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -458.889435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.293619 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.310 local terms energy: -138.531388 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 3.404 (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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -421.383359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.383359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.955821 (E_RNA) where: Base-Base interactions energy: -298.222 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.393 local terms energy: -129.340683 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -31.320 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -352.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.846386 (E_RNA) where: Base-Base interactions energy: -233.267 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.538 local terms energy: -123.041078 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -335.971030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.971030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.521159 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -106.725 Base-Backbone interact. energy: -1.640 local terms energy: -120.830343 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -333.306220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.306220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.653890 (E_RNA) where: Base-Base interactions energy: -219.217 where: short stacking energy: -100.906 Base-Backbone interact. energy: -0.780 local terms energy: -118.657178 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -294.950619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.660325 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.749 local terms energy: -104.750757 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -287.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.744635 (E_RNA) where: Base-Base interactions energy: -186.937 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.637 local terms energy: -108.170036 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -505.599235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194635 (E_RNA) where: Base-Base interactions energy: -356.118 where: short stacking energy: -137.095 Base-Backbone interact. energy: -1.388 local terms energy: -150.688361 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -453.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991052 (E_RNA) where: Base-Base interactions energy: -321.789 where: short stacking energy: -131.727 Base-Backbone interact. energy: -1.601 local terms energy: -134.601461 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -397.935637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.935637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.941223 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -121.895 Base-Backbone interact. energy: 1.170 local terms energy: -127.615391 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -471.685263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.685263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.463949 (E_RNA) where: Base-Base interactions energy: -337.191 where: short stacking energy: -128.539 Base-Backbone interact. energy: 1.978 local terms energy: -139.250774 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -378.389586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.389586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.326600 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -114.466 Base-Backbone interact. energy: -1.201 local terms energy: -134.475131 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 6.937 (S_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: 307 Temperature: 1.150000 Total energy: -369.216169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.216169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.078399 (E_RNA) where: Base-Base interactions energy: -255.039 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.933 local terms energy: -119.106339 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 5.862 (S_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: 307 Temperature: 1.200000 Total energy: -337.068592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.068592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.208763 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.538 local terms energy: -129.894844 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -330.953733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.953733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.099944 (E_RNA) where: Base-Base interactions energy: -224.558 where: short stacking energy: -101.284 Base-Backbone interact. energy: 0.708 local terms energy: -113.249942 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -299.713490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.713490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.281088 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -83.078 Base-Backbone interact. energy: 2.262 local terms energy: -100.876301 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -305.055346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.055346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.578689 (E_RNA) where: Base-Base interactions energy: -220.399 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.364 local terms energy: -90.816449 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -500.489456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.859023 (E_RNA) where: Base-Base interactions energy: -359.985 where: short stacking energy: -137.307 Base-Backbone interact. energy: 0.300 local terms energy: -143.173799 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -428.358478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.358478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.610895 (E_RNA) where: Base-Base interactions energy: -280.404 where: short stacking energy: -123.433 Base-Backbone interact. energy: -1.576 local terms energy: -150.630513 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 4.252 (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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -470.708917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.708917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.857766 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.441 local terms energy: -136.886131 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -394.040840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.364581 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -109.756 Base-Backbone interact. energy: 1.359 local terms energy: -135.976323 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -370.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940433 (E_RNA) where: Base-Base interactions energy: -243.681 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.422 local terms energy: -130.837296 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -375.287763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.896080 (E_RNA) where: Base-Base interactions energy: -246.347 where: short stacking energy: -102.895 Base-Backbone interact. energy: -1.888 local terms energy: -132.661122 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -24.435 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -333.523137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.523137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.905906 (E_RNA) where: Base-Base interactions energy: -217.172 where: short stacking energy: -90.967 Base-Backbone interact. energy: -1.740 local terms energy: -117.993922 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -315.978021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.730691 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -88.674 Base-Backbone interact. energy: 4.716 local terms energy: -125.924324 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -306.696240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.749107 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -82.938 Base-Backbone interact. energy: 1.411 local terms energy: -97.168611 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -12.407 Dist. restrs. and SS energy: 8.053 (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: 308 Temperature: 1.350000 Total energy: -294.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.287594 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -79.741 Base-Backbone interact. energy: 0.043 local terms energy: -113.335196 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -511.043828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.975435 (E_RNA) where: Base-Base interactions energy: -357.724 where: short stacking energy: -145.671 Base-Backbone interact. energy: 0.320 local terms energy: -156.572235 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 2.932 (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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -498.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.188711 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.815 local terms energy: -157.103676 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -420.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.588614 (E_RNA) where: Base-Base interactions energy: -294.392 where: short stacking energy: -121.608 Base-Backbone interact. energy: -1.792 local terms energy: -128.404617 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -395.581696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.581696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.579382 (E_RNA) where: Base-Base interactions energy: -260.155 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.875 local terms energy: -137.548869 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 2.998 (S_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: 309 Temperature: 1.100000 Total energy: -375.961499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.961499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.528286 (E_RNA) where: Base-Base interactions energy: -251.832 where: short stacking energy: -110.478 Base-Backbone interact. energy: 1.219 local terms energy: -133.915090 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 8.567 (S_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: 309 Temperature: 1.150000 Total energy: -343.392142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.392142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.312056 (E_RNA) where: Base-Base interactions energy: -237.790 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.317 local terms energy: -107.204309 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -327.667869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.837406 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -86.061 Base-Backbone interact. energy: -0.740 local terms energy: -120.117982 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 4.170 (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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -333.295138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.295138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.286097 (E_RNA) where: Base-Base interactions energy: -233.754 where: short stacking energy: -93.789 Base-Backbone interact. energy: 0.958 local terms energy: -106.490834 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -332.881804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.614981 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -93.744 Base-Backbone interact. energy: -2.099 local terms energy: -108.663275 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -295.286562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.286562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.755525 (E_RNA) where: Base-Base interactions energy: -194.940 where: short stacking energy: -90.284 Base-Backbone interact. energy: -1.012 local terms energy: -108.803326 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -501.935629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396786 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.881 local terms energy: -149.689371 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 2.461 (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: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -499.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032279 (E_RNA) where: Base-Base interactions energy: -358.659 where: short stacking energy: -122.891 Base-Backbone interact. energy: 1.478 local terms energy: -143.850762 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -398.490891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.490891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.669104 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -122.420 Base-Backbone interact. energy: -2.368 local terms energy: -133.948717 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -406.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.035795 (E_RNA) where: Base-Base interactions energy: -280.301 where: short stacking energy: -107.019 Base-Backbone interact. energy: -4.037 local terms energy: -127.697813 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -368.400983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176197 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -114.888 Base-Backbone interact. energy: -0.984 local terms energy: -116.817390 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -22.871 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -362.618359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.618359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793414 (E_RNA) where: Base-Base interactions energy: -243.044 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.221 local terms energy: -126.528839 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -349.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.525774 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -98.418 Base-Backbone interact. energy: -1.167 local terms energy: -128.941588 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -302.543006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.543006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.109834 (E_RNA) where: Base-Base interactions energy: -198.729 where: short stacking energy: -80.821 Base-Backbone interact. energy: -0.520 local terms energy: -103.860826 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -15.483 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: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -306.512401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.512401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.478451 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -91.426 Base-Backbone interact. energy: -1.215 local terms energy: -104.089784 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -282.237432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.237432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.375223 (E_RNA) where: Base-Base interactions energy: -196.007 where: short stacking energy: -76.101 Base-Backbone interact. energy: 1.312 local terms energy: -87.680245 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -14.738 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: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -492.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.130632 (E_RNA) where: Base-Base interactions energy: -344.616 where: short stacking energy: -140.762 Base-Backbone interact. energy: 1.115 local terms energy: -151.628833 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 2.745 (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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -491.742029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.742029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413303 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.002 local terms energy: -142.207684 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -404.584688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.584688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.873003 (E_RNA) where: Base-Base interactions energy: -274.947 where: short stacking energy: -133.863 Base-Backbone interact. energy: 0.414 local terms energy: -137.339754 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -367.467198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.330083 (E_RNA) where: Base-Base interactions energy: -237.164 where: short stacking energy: -104.715 Base-Backbone interact. energy: -1.296 local terms energy: -132.869475 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -396.819395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.819395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.053165 (E_RNA) where: Base-Base interactions energy: -283.158 where: short stacking energy: -119.350 Base-Backbone interact. energy: 0.863 local terms energy: -122.758010 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 8.234 (S_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: -366.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357874 (E_RNA) where: Base-Base interactions energy: -247.610 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.576 local terms energy: -123.171581 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -362.760028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.760028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.478569 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -95.793 Base-Backbone interact. energy: 0.072 local terms energy: -133.524017 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 6.719 (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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -338.619624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.619624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.125620 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -100.804 Base-Backbone interact. energy: 1.795 local terms energy: -129.736204 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -278.398592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930829 (E_RNA) where: Base-Base interactions energy: -172.635 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.153 local terms energy: -109.143373 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -289.499859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.499859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.382851 (E_RNA) where: Base-Base interactions energy: -203.053 where: short stacking energy: -82.887 Base-Backbone interact. energy: 1.855 local terms energy: -97.184496 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 8.883 (S_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: 312 Temperature: 0.900000 Total energy: -508.000972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.000972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448112 (E_RNA) where: Base-Base interactions energy: -356.966 where: short stacking energy: -138.704 Base-Backbone interact. energy: -1.105 local terms energy: -152.377535 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -467.596166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.596166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.795880 (E_RNA) where: Base-Base interactions energy: -335.635 where: short stacking energy: -134.014 Base-Backbone interact. energy: 2.492 local terms energy: -137.652979 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 3.200 (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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -401.413097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.714213 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -125.156 Base-Backbone interact. energy: -0.144 local terms energy: -125.375671 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -408.533450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.533450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657444 (E_RNA) where: Base-Base interactions energy: -280.471 where: short stacking energy: -121.126 Base-Backbone interact. energy: -1.789 local terms energy: -131.397595 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -402.492233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.492233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.543766 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.484 local terms energy: -132.742345 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 6.052 (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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -358.386162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.386162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.921372 (E_RNA) where: Base-Base interactions energy: -241.511 where: short stacking energy: -111.577 Base-Backbone interact. energy: 0.442 local terms energy: -117.852273 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -327.704277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.076781 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -91.690 Base-Backbone interact. energy: -1.418 local terms energy: -125.741973 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -359.805639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.805639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.599374 (E_RNA) where: Base-Base interactions energy: -244.395 where: short stacking energy: -105.890 Base-Backbone interact. energy: -1.571 local terms energy: -115.633051 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -322.843012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.843012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.706128 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.231 local terms energy: -111.076473 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 3.863 (S_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: 312 Temperature: 1.350000 Total energy: -289.955204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.922509 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -85.339 Base-Backbone interact. energy: -0.697 local terms energy: -97.610730 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -507.490400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.490400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214340 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -149.422 Base-Backbone interact. energy: 0.347 local terms energy: -152.098376 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 2.724 (S_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: 313 Temperature: 0.950000 Total energy: -482.776575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.082796 (E_RNA) where: Base-Base interactions energy: -336.105 where: short stacking energy: -137.125 Base-Backbone interact. energy: 1.672 local terms energy: -150.649870 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -407.769432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.769432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.910862 (E_RNA) where: Base-Base interactions energy: -281.620 where: short stacking energy: -126.100 Base-Backbone interact. energy: 0.291 local terms energy: -133.582126 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 7.141 (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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -416.827381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.827381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.936732 (E_RNA) where: Base-Base interactions energy: -283.612 where: short stacking energy: -110.087 Base-Backbone interact. energy: -1.488 local terms energy: -135.837072 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -25.025 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -405.954778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.026867 (E_RNA) where: Base-Base interactions energy: -275.244 where: short stacking energy: -111.986 Base-Backbone interact. energy: 0.725 local terms energy: -135.508642 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -30.561 Dist. restrs. and SS energy: 4.072 (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: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -365.975870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.975870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.350765 (E_RNA) where: Base-Base interactions energy: -234.663 where: short stacking energy: -99.504 Base-Backbone interact. energy: -0.715 local terms energy: -130.972566 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -329.970275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.970275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913790 (E_RNA) where: Base-Base interactions energy: -220.341 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.852 local terms energy: -113.721384 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -332.284644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.284644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.268859 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.708 local terms energy: -109.602286 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -311.171023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.480697 (E_RNA) where: Base-Base interactions energy: -211.900 where: short stacking energy: -86.387 Base-Backbone interact. energy: -1.054 local terms energy: -103.526657 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -282.897943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.897943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.952987 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -75.049 Base-Backbone interact. energy: -1.703 local terms energy: -99.628434 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -487.448284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.448284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.452866 (E_RNA) where: Base-Base interactions energy: -336.736 where: short stacking energy: -150.657 Base-Backbone interact. energy: -1.228 local terms energy: -151.489180 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -479.565173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343270 (E_RNA) where: Base-Base interactions energy: -337.185 where: short stacking energy: -137.005 Base-Backbone interact. energy: -1.255 local terms energy: -144.903306 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -424.844612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.844612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.861659 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -121.823 Base-Backbone interact. energy: -1.797 local terms energy: -145.196552 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 7.017 (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: 314 Temperature: 1.050000 Total energy: -414.248979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.248979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.360877 (E_RNA) where: Base-Base interactions energy: -286.030 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.865 local terms energy: -127.464983 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -30.490 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -388.898130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.690339 (E_RNA) where: Base-Base interactions energy: -259.589 where: short stacking energy: -101.862 Base-Backbone interact. energy: 0.146 local terms energy: -132.247208 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 2.792 (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: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -345.226375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.226375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397580 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -89.797 Base-Backbone interact. energy: -2.036 local terms energy: -119.241048 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -369.989102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921829 (E_RNA) where: Base-Base interactions energy: -241.341 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.589 local terms energy: -134.992114 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -329.321130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.321130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.322008 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.622 local terms energy: -116.167608 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 11.001 (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: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -301.131065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.131065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.895580 (E_RNA) where: Base-Base interactions energy: -207.869 where: short stacking energy: -83.655 Base-Backbone interact. energy: -2.435 local terms energy: -97.590921 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -293.968951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.968951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.017825 (E_RNA) where: Base-Base interactions energy: -188.498 where: short stacking energy: -69.228 Base-Backbone interact. energy: 0.080 local terms energy: -107.600091 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 2.049 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -490.198123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.203146 (E_RNA) where: Base-Base interactions energy: -348.615 where: short stacking energy: -138.958 Base-Backbone interact. energy: 0.728 local terms energy: -144.315673 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -488.987311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.987311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.720846 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -132.766 Base-Backbone interact. energy: -1.068 local terms energy: -145.625001 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -432.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.498106 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.940 local terms energy: -130.102491 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -393.504828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.504828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.058137 (E_RNA) where: Base-Base interactions energy: -277.662 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.490 local terms energy: -124.905464 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 9.553 (S_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: 315 Temperature: 1.100000 Total energy: -413.707617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.707617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.261113 (E_RNA) where: Base-Base interactions energy: -284.545 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.056 local terms energy: -129.660116 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.951 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -350.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.874881 (E_RNA) where: Base-Base interactions energy: -238.556 where: short stacking energy: -109.881 Base-Backbone interact. energy: -1.161 local terms energy: -116.157821 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -320.090294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.090294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.237470 (E_RNA) where: Base-Base interactions energy: -212.773 where: short stacking energy: -86.830 Base-Backbone interact. energy: 0.165 local terms energy: -107.629429 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -16.897 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -306.235916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.572555 (E_RNA) where: Base-Base interactions energy: -197.452 where: short stacking energy: -83.066 Base-Backbone interact. energy: 0.869 local terms energy: -112.989268 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -318.483712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.483712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.404169 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -86.923 Base-Backbone interact. energy: -1.039 local terms energy: -110.618723 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -295.419812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.419812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.254662 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -75.598 Base-Backbone interact. energy: -1.379 local terms energy: -87.500672 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -502.536488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.536488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.733790 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -145.793 Base-Backbone interact. energy: 0.998 local terms energy: -145.043162 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -497.039912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.039912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614013 (E_RNA) where: Base-Base interactions energy: -349.477 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.429 local terms energy: -149.707492 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -426.580063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.580063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.137166 (E_RNA) where: Base-Base interactions energy: -292.933 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.942 local terms energy: -140.261653 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -408.118433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.570238 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -121.531 Base-Backbone interact. energy: 1.604 local terms energy: -139.152767 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -30.718 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -393.715749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.715749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.391615 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -105.622 Base-Backbone interact. energy: 1.477 local terms energy: -137.960527 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 3.676 (S_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: 316 Temperature: 1.150000 Total energy: -354.242018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.242018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452508 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.385 local terms energy: -131.136123 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 7.210 (S_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: 316 Temperature: 1.200000 Total energy: -327.922992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.922992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.762768 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -100.880 Base-Backbone interact. energy: -1.028 local terms energy: -113.757062 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -306.436309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.870959 (E_RNA) where: Base-Base interactions energy: -198.636 where: short stacking energy: -83.744 Base-Backbone interact. energy: 0.013 local terms energy: -108.248174 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -12.121 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -343.981471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.981471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.837470 (E_RNA) where: Base-Base interactions energy: -229.729 where: short stacking energy: -100.683 Base-Backbone interact. energy: 3.186 local terms energy: -124.294368 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -316.733706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.733706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.544896 (E_RNA) where: Base-Base interactions energy: -219.292 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.796 local terms energy: -101.456445 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -512.603477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.603477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.685592 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -140.018 Base-Backbone interact. energy: -0.588 local terms energy: -160.495948 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 2.082 (S_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: 317 Temperature: 0.950000 Total energy: -497.337624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.337624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.942553 (E_RNA) where: Base-Base interactions energy: -364.127 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.861 local terms energy: -134.953959 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 2.605 (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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -429.252469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.252469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.719511 (E_RNA) where: Base-Base interactions energy: -300.687 where: short stacking energy: -126.478 Base-Backbone interact. energy: -1.499 local terms energy: -133.532643 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 6.467 (S_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: 317 Temperature: 1.050000 Total energy: -392.888839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.814933 (E_RNA) where: Base-Base interactions energy: -258.419 where: short stacking energy: -104.710 Base-Backbone interact. energy: 0.229 local terms energy: -138.624510 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 3.926 (S_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: 317 Temperature: 1.100000 Total energy: -376.483622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.346573 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -112.194 Base-Backbone interact. energy: -2.087 local terms energy: -129.899932 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -352.328620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.328620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.736029 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.966 local terms energy: -126.294915 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -24.820 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -351.232185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.232185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.906493 (E_RNA) where: Base-Base interactions energy: -237.975 where: short stacking energy: -91.613 Base-Backbone interact. energy: 0.119 local terms energy: -115.050225 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -322.232519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.232519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.243253 (E_RNA) where: Base-Base interactions energy: -211.875 where: short stacking energy: -95.275 Base-Backbone interact. energy: 0.081 local terms energy: -115.449630 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -19.470 Dist. restrs. and SS energy: 5.011 (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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -290.796956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.796956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.123651 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -73.446 Base-Backbone interact. energy: -1.286 local terms energy: -101.051231 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 4.327 (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: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -300.408279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.408279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.358100 (E_RNA) where: Base-Base interactions energy: -212.835 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.093 local terms energy: -91.430850 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -495.619736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.619736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508583 (E_RNA) where: Base-Base interactions energy: -351.630 where: short stacking energy: -148.274 Base-Backbone interact. energy: -1.331 local terms energy: -145.548009 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 2.889 (S_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: 318 Temperature: 0.950000 Total energy: -484.906805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.906805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.836570 (E_RNA) where: Base-Base interactions energy: -342.717 where: short stacking energy: -141.950 Base-Backbone interact. energy: 1.309 local terms energy: -145.427905 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.930 (S_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: 318 Temperature: 1.000000 Total energy: -426.209865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.209865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.189015 (E_RNA) where: Base-Base interactions energy: -288.742 where: short stacking energy: -132.155 Base-Backbone interact. energy: -1.356 local terms energy: -140.091606 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -419.210167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.210167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.689046 (E_RNA) where: Base-Base interactions energy: -300.639 where: short stacking energy: -112.323 Base-Backbone interact. energy: -2.879 local terms energy: -119.171095 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 3.479 (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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -383.451140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489772 (E_RNA) where: Base-Base interactions energy: -247.790 where: short stacking energy: -119.937 Base-Backbone interact. energy: -1.917 local terms energy: -136.782795 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -354.456617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.456617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.713697 (E_RNA) where: Base-Base interactions energy: -244.842 where: short stacking energy: -96.887 Base-Backbone interact. energy: 0.298 local terms energy: -112.169864 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -355.671760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.671760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.426511 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -92.663 Base-Backbone interact. energy: -1.156 local terms energy: -124.445082 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -318.480544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.480544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.915116 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -82.546 Base-Backbone interact. energy: -1.551 local terms energy: -114.078003 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 10.435 (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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -318.711100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.711100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.074992 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -101.181 Base-Backbone interact. energy: -0.246 local terms energy: -103.178261 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -299.857994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.857994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.384254 (E_RNA) where: Base-Base interactions energy: -199.262 where: short stacking energy: -81.145 Base-Backbone interact. energy: -1.265 local terms energy: -102.857306 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -484.851903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.851903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.517037 (E_RNA) where: Base-Base interactions energy: -342.319 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.598 local terms energy: -144.600012 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -492.637170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.277865 (E_RNA) where: Base-Base interactions energy: -354.611 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.294 local terms energy: -140.373083 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 2.641 (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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -413.698903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.698903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.318845 (E_RNA) where: Base-Base interactions energy: -282.530 where: short stacking energy: -128.355 Base-Backbone interact. energy: -2.442 local terms energy: -131.347543 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -419.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.406256 (E_RNA) where: Base-Base interactions energy: -299.336 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.429 local terms energy: -127.640863 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -375.258651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.258651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.615383 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.789 local terms energy: -123.119444 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -371.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.123526 (E_RNA) where: Base-Base interactions energy: -247.962 where: short stacking energy: -102.575 Base-Backbone interact. energy: -0.438 local terms energy: -124.723720 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -322.937991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.937991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.469555 (E_RNA) where: Base-Base interactions energy: -216.279 where: short stacking energy: -100.296 Base-Backbone interact. energy: -0.862 local terms energy: -107.328294 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -339.096720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.096720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.223024 (E_RNA) where: Base-Base interactions energy: -230.537 where: short stacking energy: -86.567 Base-Backbone interact. energy: -0.583 local terms energy: -112.102948 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -299.860363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.507315 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.658 local terms energy: -100.970489 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 3.647 (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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -311.318390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.318390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331331 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.253 local terms energy: -106.228532 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 4.013 (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: 320 Temperature: 0.900000 Total energy: -496.407588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.407588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.967430 (E_RNA) where: Base-Base interactions energy: -346.384 where: short stacking energy: -140.623 Base-Backbone interact. energy: 1.188 local terms energy: -153.771532 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 2.560 (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: 320 Temperature: 0.950000 Total energy: -471.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.483683 (E_RNA) where: Base-Base interactions energy: -326.517 where: short stacking energy: -139.770 Base-Backbone interact. energy: 0.523 local terms energy: -148.489380 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -435.672377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.672377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.809863 (E_RNA) where: Base-Base interactions energy: -288.166 where: short stacking energy: -122.081 Base-Backbone interact. energy: -2.227 local terms energy: -150.416643 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -415.025675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.025675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.624601 (E_RNA) where: Base-Base interactions energy: -277.450 where: short stacking energy: -104.882 Base-Backbone interact. energy: -1.216 local terms energy: -136.957657 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -373.391384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963791 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -105.443 Base-Backbone interact. energy: 1.784 local terms energy: -119.536262 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -385.545585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373202 (E_RNA) where: Base-Base interactions energy: -268.226 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.803 local terms energy: -123.344996 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -327.969723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.969723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.193249 (E_RNA) where: Base-Base interactions energy: -219.530 where: short stacking energy: -93.194 Base-Backbone interact. energy: -1.486 local terms energy: -115.177536 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 8.224 (S_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: 320 Temperature: 1.250000 Total energy: -335.894804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.894804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.143610 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -99.571 Base-Backbone interact. energy: 4.258 local terms energy: -106.702266 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 4.249 (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: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -312.311341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.311341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653157 (E_RNA) where: Base-Base interactions energy: -212.400 where: short stacking energy: -84.361 Base-Backbone interact. energy: -0.700 local terms energy: -106.553329 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 7.342 (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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -310.743552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.743552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.256210 (E_RNA) where: Base-Base interactions energy: -204.934 where: short stacking energy: -96.365 Base-Backbone interact. energy: -0.570 local terms energy: -111.752036 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -507.106166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.106166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.524885 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.315 local terms energy: -145.324213 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 2.419 (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: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -439.427006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.427006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.634321 (E_RNA) where: Base-Base interactions energy: -291.649 where: short stacking energy: -130.434 Base-Backbone interact. energy: -1.086 local terms energy: -154.899383 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -472.208219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.208219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906376 (E_RNA) where: Base-Base interactions energy: -340.533 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.978 local terms energy: -132.396066 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -408.262714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.262714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689769 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -123.064 Base-Backbone interact. energy: 2.071 local terms energy: -144.359248 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -389.950427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.492410 (E_RNA) where: Base-Base interactions energy: -255.785 where: short stacking energy: -123.823 Base-Backbone interact. energy: -0.634 local terms energy: -143.073293 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -384.085903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.056316 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -97.567 Base-Backbone interact. energy: -2.814 local terms energy: -121.241122 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -346.101210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.101210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612208 (E_RNA) where: Base-Base interactions energy: -244.167 where: short stacking energy: -98.603 Base-Backbone interact. energy: -2.143 local terms energy: -104.302421 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -327.546315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.546315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305065 (E_RNA) where: Base-Base interactions energy: -217.174 where: short stacking energy: -85.492 Base-Backbone interact. energy: 1.346 local terms energy: -112.476514 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -321.665966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.665966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581527 (E_RNA) where: Base-Base interactions energy: -210.249 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.788 local terms energy: -112.545126 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -278.670800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.670800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.933689 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -81.292 Base-Backbone interact. energy: 3.419 local terms energy: -89.087739 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -14.360 Dist. restrs. and SS energy: 3.263 (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: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -501.772430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.772430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062033 (E_RNA) where: Base-Base interactions energy: -355.096 where: short stacking energy: -137.638 Base-Backbone interact. energy: 2.011 local terms energy: -150.976911 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -453.458643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.458643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.369560 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.311 local terms energy: -143.663979 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -471.382125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.382125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.415506 (E_RNA) where: Base-Base interactions energy: -328.147 where: short stacking energy: -137.652 Base-Backbone interact. energy: -1.062 local terms energy: -144.206228 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -413.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.105892 (E_RNA) where: Base-Base interactions energy: -284.986 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.919 local terms energy: -134.201683 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -391.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.794129 (E_RNA) where: Base-Base interactions energy: -263.190 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.052 local terms energy: -131.552428 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -367.105651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.105651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088881 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -115.489 Base-Backbone interact. energy: -1.726 local terms energy: -102.965481 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -338.978339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784786 (E_RNA) where: Base-Base interactions energy: -226.805 where: short stacking energy: -98.971 Base-Backbone interact. energy: -0.750 local terms energy: -117.229262 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -323.670420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.071304 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -100.788 Base-Backbone interact. energy: 0.347 local terms energy: -114.950681 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -304.700142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.700142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.172034 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -85.593 Base-Backbone interact. energy: 0.806 local terms energy: -108.435389 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 3.472 (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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -287.692572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.692572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.019671 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -76.754 Base-Backbone interact. energy: -0.933 local terms energy: -99.598601 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -508.102625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.102625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.704724 (E_RNA) where: Base-Base interactions energy: -358.031 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.694 local terms energy: -151.979783 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -488.168271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.168271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.383788 (E_RNA) where: Base-Base interactions energy: -345.341 where: short stacking energy: -140.466 Base-Backbone interact. energy: -1.209 local terms energy: -143.833477 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 2.216 (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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -433.667948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.667948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.501051 (E_RNA) where: Base-Base interactions energy: -305.889 where: short stacking energy: -131.518 Base-Backbone interact. energy: -1.097 local terms energy: -132.515204 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 5.833 (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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -413.077247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.136361 (E_RNA) where: Base-Base interactions energy: -290.261 where: short stacking energy: -122.918 Base-Backbone interact. energy: 0.574 local terms energy: -128.449697 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -377.261109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.261109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.858318 (E_RNA) where: Base-Base interactions energy: -245.242 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.454 local terms energy: -135.162727 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -375.591582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253258 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -107.435 Base-Backbone interact. energy: -1.844 local terms energy: -111.224258 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -328.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.823430 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.420 local terms energy: -132.010996 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -324.256107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.256107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.616198 (E_RNA) where: Base-Base interactions energy: -209.574 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.467 local terms energy: -115.575527 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -320.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.963189 (E_RNA) where: Base-Base interactions energy: -212.772 where: short stacking energy: -92.601 Base-Backbone interact. energy: 2.688 local terms energy: -115.878916 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -293.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.365528 (E_RNA) where: Base-Base interactions energy: -195.157 where: short stacking energy: -82.135 Base-Backbone interact. energy: 2.262 local terms energy: -103.470490 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -502.729402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.803742 (E_RNA) where: Base-Base interactions energy: -357.804 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.508 local terms energy: -147.507146 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -489.477799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.857263 (E_RNA) where: Base-Base interactions energy: -341.728 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.900 local terms energy: -149.229812 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -432.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.354768 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.136 local terms energy: -130.391536 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -396.150400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.856272 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -115.769 Base-Backbone interact. energy: -1.263 local terms energy: -139.761969 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 5.706 (S_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: 324 Temperature: 1.100000 Total energy: -378.146343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.572866 (E_RNA) where: Base-Base interactions energy: -254.821 where: short stacking energy: -97.345 Base-Backbone interact. energy: -1.149 local terms energy: -126.602256 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -368.056930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.056930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.454521 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -111.074 Base-Backbone interact. energy: 0.610 local terms energy: -130.368360 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -25.288 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -338.676148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.676148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847426 (E_RNA) where: Base-Base interactions energy: -224.676 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.451 local terms energy: -115.720487 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -294.565795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.565795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868171 (E_RNA) where: Base-Base interactions energy: -189.482 where: short stacking energy: -84.254 Base-Backbone interact. energy: -1.043 local terms energy: -108.342834 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -313.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785887 (E_RNA) where: Base-Base interactions energy: -210.429 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.503 local terms energy: -110.853068 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 8.259 (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: 324 Temperature: 1.350000 Total energy: -298.726817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.726817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.887493 (E_RNA) where: Base-Base interactions energy: -202.866 where: short stacking energy: -76.499 Base-Backbone interact. energy: 2.117 local terms energy: -98.138224 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -13.102 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -505.926668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.492461 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -132.315 Base-Backbone interact. energy: -1.009 local terms energy: -150.997655 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -447.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.530992 (E_RNA) where: Base-Base interactions energy: -303.989 where: short stacking energy: -141.840 Base-Backbone interact. energy: -1.131 local terms energy: -149.410352 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -475.421530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.421530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.447010 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -138.460 Base-Backbone interact. energy: 1.110 local terms energy: -145.486869 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -397.373288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.690145 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.486 local terms energy: -140.052379 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -387.491121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.491121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911573 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -115.616 Base-Backbone interact. energy: -1.587 local terms energy: -126.388283 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 1.420 (S_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: 325 Temperature: 1.150000 Total energy: -375.180983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.627976 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -113.978 Base-Backbone interact. energy: -1.400 local terms energy: -118.530954 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 2.447 (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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -324.956197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.956197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.049302 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -108.607 Base-Backbone interact. energy: -0.411 local terms energy: -124.170891 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 10.093 (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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -327.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.789686 (E_RNA) where: Base-Base interactions energy: -223.212 where: short stacking energy: -90.690 Base-Backbone interact. energy: -1.096 local terms energy: -107.481240 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -318.716144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834365 (E_RNA) where: Base-Base interactions energy: -212.871 where: short stacking energy: -86.595 Base-Backbone interact. energy: 0.960 local terms energy: -110.922900 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 4.118 (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: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -305.389653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.389653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.233300 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -80.687 Base-Backbone interact. energy: -0.861 local terms energy: -115.790940 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 1.844 (S_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: 326 Temperature: 0.900000 Total energy: -493.451098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.451098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.981339 (E_RNA) where: Base-Base interactions energy: -351.059 where: short stacking energy: -138.805 Base-Backbone interact. energy: -0.614 local terms energy: -144.308251 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -31.809 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -453.148465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.148465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.452425 (E_RNA) where: Base-Base interactions energy: -316.330 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.590 local terms energy: -142.532987 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -480.878279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.878279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.913848 (E_RNA) where: Base-Base interactions energy: -339.845 where: short stacking energy: -132.461 Base-Backbone interact. energy: 1.320 local terms energy: -142.388803 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -36.055 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -384.481291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.481291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.028200 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -113.463 Base-Backbone interact. energy: -1.360 local terms energy: -126.150949 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.254 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: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -388.334888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.334888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.534013 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -114.925 Base-Backbone interact. energy: -2.691 local terms energy: -132.203244 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 3.199 (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: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -360.538019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.538019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.449223 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -105.070 Base-Backbone interact. energy: -1.669 local terms energy: -115.241574 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -330.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.436992 (E_RNA) where: Base-Base interactions energy: -219.885 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.512 local terms energy: -117.039497 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -303.482006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.482006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.002810 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -94.890 Base-Backbone interact. energy: -0.596 local terms energy: -103.926021 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -329.893962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.893962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.277504 (E_RNA) where: Base-Base interactions energy: -218.005 where: short stacking energy: -82.799 Base-Backbone interact. energy: -0.511 local terms energy: -112.761621 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -18.659 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -288.852632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.852632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.859043 (E_RNA) where: Base-Base interactions energy: -192.331 where: short stacking energy: -81.847 Base-Backbone interact. energy: -1.973 local terms energy: -95.554638 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -494.843611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.843611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429368 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.788 local terms energy: -146.841022 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -471.507395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.507395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.781987 (E_RNA) where: Base-Base interactions energy: -334.057 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.404 local terms energy: -137.320903 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.148 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -462.905667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.905667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.113939 (E_RNA) where: Base-Base interactions energy: -328.191 where: short stacking energy: -124.234 Base-Backbone interact. energy: -2.766 local terms energy: -138.156686 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -399.358776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.358776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.429501 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -112.523 Base-Backbone interact. energy: -1.659 local terms energy: -138.064795 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 2.071 (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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -373.562622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.562622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980288 (E_RNA) where: Base-Base interactions energy: -245.505 where: short stacking energy: -97.872 Base-Backbone interact. energy: -0.754 local terms energy: -127.720640 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -22.311 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -360.290403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.290403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.726333 (E_RNA) where: Base-Base interactions energy: -240.690 where: short stacking energy: -106.653 Base-Backbone interact. energy: -2.839 local terms energy: -118.197357 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -354.297017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.297017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466417 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -103.581 Base-Backbone interact. energy: -0.786 local terms energy: -108.387730 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 3.169 (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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -303.940032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655553 (E_RNA) where: Base-Base interactions energy: -197.328 where: short stacking energy: -86.372 Base-Backbone interact. energy: 0.336 local terms energy: -109.663605 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -307.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.783030 (E_RNA) where: Base-Base interactions energy: -193.304 where: short stacking energy: -79.662 Base-Backbone interact. energy: 0.087 local terms energy: -118.565766 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -288.208490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.208490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.345825 (E_RNA) where: Base-Base interactions energy: -193.635 where: short stacking energy: -88.678 Base-Backbone interact. energy: -0.872 local terms energy: -99.838790 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -485.180272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.180272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697317 (E_RNA) where: Base-Base interactions energy: -337.688 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.544 local terms energy: -147.465195 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -486.127709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.679030 (E_RNA) where: Base-Base interactions energy: -341.491 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.594 local terms energy: -147.782153 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 2.551 (S_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: 328 Temperature: 1.000000 Total energy: -455.624123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.624123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.026544 (E_RNA) where: Base-Base interactions energy: -311.041 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.854 local terms energy: -148.131264 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -408.292814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.292814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.044635 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -133.176 Base-Backbone interact. energy: -1.125 local terms energy: -138.947215 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -371.585317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.585317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639517 (E_RNA) where: Base-Base interactions energy: -247.564 where: short stacking energy: -104.077 Base-Backbone interact. energy: 1.072 local terms energy: -129.147845 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 4.054 (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: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -370.543419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.543419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050990 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.920 local terms energy: -119.969484 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -350.384068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.384068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.379746 (E_RNA) where: Base-Base interactions energy: -228.539 where: short stacking energy: -108.491 Base-Backbone interact. energy: -0.726 local terms energy: -127.114543 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -294.410087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.410087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.301796 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -82.673 Base-Backbone interact. energy: 0.627 local terms energy: -101.123575 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -317.081195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.081195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.307969 (E_RNA) where: Base-Base interactions energy: -205.480 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.759 local terms energy: -116.069084 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 5.227 (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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -310.176563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.663847 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -86.551 Base-Backbone interact. energy: 1.077 local terms energy: -113.075190 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -483.221733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.221733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.309577 (E_RNA) where: Base-Base interactions energy: -336.253 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.003 local terms energy: -147.053625 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -33.948 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -489.469525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.469525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542117 (E_RNA) where: Base-Base interactions energy: -347.086 where: short stacking energy: -137.227 Base-Backbone interact. energy: -0.537 local terms energy: -143.919535 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -440.510344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.510344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443432 (E_RNA) where: Base-Base interactions energy: -323.670 where: short stacking energy: -135.225 Base-Backbone interact. energy: -1.135 local terms energy: -124.638405 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -385.727160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.727160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.145572 (E_RNA) where: Base-Base interactions energy: -255.888 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.873 local terms energy: -129.384109 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -27.236 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: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -380.783332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.783332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181221 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -96.621 Base-Backbone interact. energy: -1.004 local terms energy: -115.284814 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -27.720 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -357.087933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.197322 (E_RNA) where: Base-Base interactions energy: -246.503 where: short stacking energy: -103.255 Base-Backbone interact. energy: -1.111 local terms energy: -120.583164 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -343.597620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.597620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.552876 (E_RNA) where: Base-Base interactions energy: -228.955 where: short stacking energy: -98.249 Base-Backbone interact. energy: -2.274 local terms energy: -119.323327 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -328.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.974706 (E_RNA) where: Base-Base interactions energy: -221.317 where: short stacking energy: -93.451 Base-Backbone interact. energy: 0.458 local terms energy: -114.116091 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 6.069 (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: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -327.414911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.414911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.052266 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -91.216 Base-Backbone interact. energy: -1.628 local terms energy: -115.401605 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 2.637 (S_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: 329 Temperature: 1.350000 Total energy: -284.932015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.932015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.774210 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -89.833 Base-Backbone interact. energy: -1.353 local terms energy: -88.654675 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -502.626695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.626695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.943548 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -137.978 Base-Backbone interact. energy: -1.099 local terms energy: -142.588049 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 2.317 (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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -483.382969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.382969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645471 (E_RNA) where: Base-Base interactions energy: -337.420 where: short stacking energy: -141.062 Base-Backbone interact. energy: -1.730 local terms energy: -144.495786 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -436.284699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.284699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.645351 (E_RNA) where: Base-Base interactions energy: -305.559 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.443 local terms energy: -136.644305 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 6.361 (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: 330 Temperature: 1.050000 Total energy: -409.668292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.668292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733923 (E_RNA) where: Base-Base interactions energy: -280.726 where: short stacking energy: -128.950 Base-Backbone interact. energy: -2.313 local terms energy: -131.695648 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 5.066 (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: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -355.839363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.867926 (E_RNA) where: Base-Base interactions energy: -237.766 where: short stacking energy: -102.656 Base-Backbone interact. energy: -0.407 local terms energy: -121.695323 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -355.334349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.334349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.759001 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -99.776 Base-Backbone interact. energy: -1.523 local terms energy: -120.405402 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -349.218008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.218008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.768284 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -102.103 Base-Backbone interact. energy: -1.205 local terms energy: -129.637654 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -23.521 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -334.591208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.591208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970833 (E_RNA) where: Base-Base interactions energy: -232.343 where: short stacking energy: -94.699 Base-Backbone interact. energy: -0.878 local terms energy: -101.749729 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -20.956 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: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -312.353632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.812736 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -76.924 Base-Backbone interact. energy: -3.366 local terms energy: -112.407543 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -295.681516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.681516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.751237 (E_RNA) where: Base-Base interactions energy: -189.715 where: short stacking energy: -80.527 Base-Backbone interact. energy: -0.346 local terms energy: -113.690309 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 8.070 (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: 331 Temperature: 0.900000 Total energy: -518.437652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.708662 (E_RNA) where: Base-Base interactions energy: -362.510 where: short stacking energy: -146.210 Base-Backbone interact. energy: 0.041 local terms energy: -158.239807 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -462.153029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.153029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.520090 (E_RNA) where: Base-Base interactions energy: -315.928 where: short stacking energy: -121.022 Base-Backbone interact. energy: 0.197 local terms energy: -146.788796 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -442.985425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.985425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.317963 (E_RNA) where: Base-Base interactions energy: -307.548 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.444 local terms energy: -138.325902 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -390.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295810 (E_RNA) where: Base-Base interactions energy: -266.414 where: short stacking energy: -115.677 Base-Backbone interact. energy: -1.337 local terms energy: -130.544818 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -30.795 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -383.958716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105771 (E_RNA) where: Base-Base interactions energy: -257.148 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.997 local terms energy: -125.961475 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -353.293866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.293866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.784252 (E_RNA) where: Base-Base interactions energy: -229.366 where: short stacking energy: -100.581 Base-Backbone interact. energy: -1.025 local terms energy: -131.393091 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -322.194832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.801079 (E_RNA) where: Base-Base interactions energy: -204.437 where: short stacking energy: -82.939 Base-Backbone interact. energy: -1.265 local terms energy: -117.098749 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -340.013919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.013919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.621187 (E_RNA) where: Base-Base interactions energy: -219.322 where: short stacking energy: -94.231 Base-Backbone interact. energy: -0.507 local terms energy: -120.791537 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -27.336 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -297.781763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.781763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.290478 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -76.134 Base-Backbone interact. energy: -0.842 local terms energy: -105.237825 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -303.309516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.309516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.470578 (E_RNA) where: Base-Base interactions energy: -187.046 where: short stacking energy: -78.015 Base-Backbone interact. energy: -0.499 local terms energy: -117.926048 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -476.334314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.523500 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -129.852 Base-Backbone interact. energy: 0.048 local terms energy: -140.686292 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -481.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632952 (E_RNA) where: Base-Base interactions energy: -334.932 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.140 local terms energy: -148.560871 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -456.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.902292 (E_RNA) where: Base-Base interactions energy: -317.169 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.523 local terms energy: -142.209489 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -383.977091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.835523 (E_RNA) where: Base-Base interactions energy: -267.373 where: short stacking energy: -104.729 Base-Backbone interact. energy: -1.611 local terms energy: -119.850997 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -370.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220701 (E_RNA) where: Base-Base interactions energy: -247.398 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.897 local terms energy: -128.926237 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -369.383108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.383108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382053 (E_RNA) where: Base-Base interactions energy: -231.230 where: short stacking energy: -99.503 Base-Backbone interact. energy: -0.394 local terms energy: -138.758560 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -334.000857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.633201 (E_RNA) where: Base-Base interactions energy: -218.960 where: short stacking energy: -90.767 Base-Backbone interact. energy: -1.360 local terms energy: -120.312628 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -341.899208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.215583 (E_RNA) where: Base-Base interactions energy: -230.748 where: short stacking energy: -85.457 Base-Backbone interact. energy: -0.421 local terms energy: -113.047322 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -298.096064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.096064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335049 (E_RNA) where: Base-Base interactions energy: -198.743 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.189 local terms energy: -102.402629 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -299.936304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.936304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.518479 (E_RNA) where: Base-Base interactions energy: -204.694 where: short stacking energy: -94.326 Base-Backbone interact. energy: -0.510 local terms energy: -103.314813 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -471.752032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.752032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.850167 (E_RNA) where: Base-Base interactions energy: -332.806 where: short stacking energy: -134.225 Base-Backbone interact. energy: -0.198 local terms energy: -138.846623 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -29.333 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -490.477363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.477363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370651 (E_RNA) where: Base-Base interactions energy: -337.502 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.447 local terms energy: -154.421405 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -440.330918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.330918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332491 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.407 local terms energy: -141.091435 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 5.002 (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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -389.127620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.127620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.001732 (E_RNA) where: Base-Base interactions energy: -260.702 where: short stacking energy: -120.955 Base-Backbone interact. energy: 1.510 local terms energy: -136.810004 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -397.437660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.437660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.245756 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -116.230 Base-Backbone interact. energy: -1.414 local terms energy: -138.462557 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -348.926344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.926344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.934293 (E_RNA) where: Base-Base interactions energy: -242.011 where: short stacking energy: -93.954 Base-Backbone interact. energy: -1.879 local terms energy: -108.043896 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 3.008 (S_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: 333 Temperature: 1.200000 Total energy: -350.096272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.644831 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -82.458 Base-Backbone interact. energy: 4.539 local terms energy: -118.858635 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -315.564220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.564220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611936 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -104.227 Base-Backbone interact. energy: -1.207 local terms energy: -99.316679 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -304.967661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.967661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.810139 (E_RNA) where: Base-Base interactions energy: -190.995 where: short stacking energy: -71.842 Base-Backbone interact. energy: -1.501 local terms energy: -118.314206 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -306.928133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.928133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.751365 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -73.504 Base-Backbone interact. energy: -0.665 local terms energy: -110.929774 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -479.767221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.767221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.021077 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.923 local terms energy: -147.121752 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.367 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -476.562866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.315084 (E_RNA) where: Base-Base interactions energy: -333.710 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.370 local terms energy: -145.235730 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -441.067852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.067852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.318376 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -129.244 Base-Backbone interact. energy: 2.122 local terms energy: -137.205510 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 5.251 (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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -394.217661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019229 (E_RNA) where: Base-Base interactions energy: -275.169 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.661 local terms energy: -125.189229 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -390.430932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.992196 (E_RNA) where: Base-Base interactions energy: -272.735 where: short stacking energy: -128.434 Base-Backbone interact. energy: -1.863 local terms energy: -121.393748 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -357.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.783432 (E_RNA) where: Base-Base interactions energy: -235.678 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.473 local terms energy: -123.631759 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 2.317 (S_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: 334 Temperature: 1.200000 Total energy: -328.609194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.609194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.942671 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -89.350 Base-Backbone interact. energy: -1.232 local terms energy: -119.142573 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -313.251888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.251888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.502239 (E_RNA) where: Base-Base interactions energy: -206.556 where: short stacking energy: -97.009 Base-Backbone interact. energy: -0.262 local terms energy: -108.683689 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -294.039421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.039421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.649928 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -88.753 Base-Backbone interact. energy: -1.670 local terms energy: -100.326922 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -313.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.406527 (E_RNA) where: Base-Base interactions energy: -208.588 where: short stacking energy: -81.245 Base-Backbone interact. energy: 0.001 local terms energy: -105.819308 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -16.441 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -494.936661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.936661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.415364 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -140.656 Base-Backbone interact. energy: -0.722 local terms energy: -150.177497 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -444.139034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.139034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.931602 (E_RNA) where: Base-Base interactions energy: -314.518 where: short stacking energy: -120.380 Base-Backbone interact. energy: 3.288 local terms energy: -137.701302 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -451.440126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.440126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.179178 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -128.825 Base-Backbone interact. energy: -1.113 local terms energy: -145.095909 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -392.139911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.139911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.592462 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -114.995 Base-Backbone interact. energy: -0.661 local terms energy: -133.928717 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -362.884542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.884542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412287 (E_RNA) where: Base-Base interactions energy: -246.282 where: short stacking energy: -100.867 Base-Backbone interact. energy: -1.257 local terms energy: -119.873328 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -368.258761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.258761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.804378 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -102.921 Base-Backbone interact. energy: -0.173 local terms energy: -116.811450 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -378.074434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.074434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.558812 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -118.460 Base-Backbone interact. energy: 3.881 local terms energy: -132.573684 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -334.787880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248788 (E_RNA) where: Base-Base interactions energy: -214.033 where: short stacking energy: -98.085 Base-Backbone interact. energy: -1.416 local terms energy: -122.799813 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -328.889813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.889813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.783723 (E_RNA) where: Base-Base interactions energy: -212.168 where: short stacking energy: -86.814 Base-Backbone interact. energy: 0.854 local terms energy: -123.469668 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -319.972035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.972035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.848735 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.967 local terms energy: -113.296796 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -485.358652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.358652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642695 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -129.661 Base-Backbone interact. energy: -0.521 local terms energy: -144.981431 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -28.814 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -449.943000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227628 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -121.782 Base-Backbone interact. energy: 0.988 local terms energy: -134.618441 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -444.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.209506 (E_RNA) where: Base-Base interactions energy: -307.604 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.037 local terms energy: -138.642853 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -412.589170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.716461 (E_RNA) where: Base-Base interactions energy: -280.884 where: short stacking energy: -121.040 Base-Backbone interact. energy: -1.826 local terms energy: -130.006169 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -32.998 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -397.531244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.531244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.825203 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -108.796 Base-Backbone interact. energy: -1.692 local terms energy: -120.836183 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -32.255 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -349.924712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.924712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.176032 (E_RNA) where: Base-Base interactions energy: -225.970 where: short stacking energy: -101.188 Base-Backbone interact. energy: -2.318 local terms energy: -127.887540 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 6.251 (S_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: 336 Temperature: 1.200000 Total energy: -354.270613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.270613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.070001 (E_RNA) where: Base-Base interactions energy: -239.235 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.574 local terms energy: -121.260842 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 6.799 (S_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: 336 Temperature: 1.250000 Total energy: -343.564463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.564463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010764 (E_RNA) where: Base-Base interactions energy: -229.267 where: short stacking energy: -99.719 Base-Backbone interact. energy: 5.035 local terms energy: -121.778873 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -335.424802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.424802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.822901 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -96.427 Base-Backbone interact. energy: -1.524 local terms energy: -113.607620 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -21.101 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: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -293.026652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.026652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.001087 (E_RNA) where: Base-Base interactions energy: -188.013 where: short stacking energy: -83.207 Base-Backbone interact. energy: -2.850 local terms energy: -106.138341 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -489.897674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.897674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199898 (E_RNA) where: Base-Base interactions energy: -346.871 where: short stacking energy: -140.673 Base-Backbone interact. energy: -0.427 local terms energy: -142.901497 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -31.372 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -478.845421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.845421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.234740 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -134.224 Base-Backbone interact. energy: 0.790 local terms energy: -150.010097 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.389 (S_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: 337 Temperature: 1.000000 Total energy: -446.930562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.930562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.290938 (E_RNA) where: Base-Base interactions energy: -307.244 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.400 local terms energy: -146.647202 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 7.360 (S_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: 337 Temperature: 1.050000 Total energy: -397.190377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.190377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.273835 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.733 local terms energy: -128.492801 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -25.571 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -405.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.523298 (E_RNA) where: Base-Base interactions energy: -274.312 where: short stacking energy: -122.494 Base-Backbone interact. energy: 1.662 local terms energy: -135.872661 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 3.172 (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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -342.412032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.487345 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -97.975 Base-Backbone interact. energy: -1.623 local terms energy: -113.088193 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -361.196517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.196517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.163171 (E_RNA) where: Base-Base interactions energy: -238.944 where: short stacking energy: -111.600 Base-Backbone interact. energy: -0.624 local terms energy: -129.595448 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -343.314740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.314740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.447229 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -100.266 Base-Backbone interact. energy: -0.440 local terms energy: -126.425095 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -305.160363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.160363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.315640 (E_RNA) where: Base-Base interactions energy: -220.692 where: short stacking energy: -85.228 Base-Backbone interact. energy: -2.620 local terms energy: -85.003818 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -310.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.345571 (E_RNA) where: Base-Base interactions energy: -204.190 where: short stacking energy: -87.503 Base-Backbone interact. energy: -0.008 local terms energy: -112.147385 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -493.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.119088 (E_RNA) where: Base-Base interactions energy: -359.279 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.716 local terms energy: -134.124301 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -497.706216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.706216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.230749 (E_RNA) where: Base-Base interactions energy: -355.154 where: short stacking energy: -134.798 Base-Backbone interact. energy: -0.793 local terms energy: -144.282910 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -423.774528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.774528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.517148 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -113.470 Base-Backbone interact. energy: 0.710 local terms energy: -128.532097 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -390.165679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.165679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837825 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -95.247 Base-Backbone interact. energy: -1.474 local terms energy: -126.016245 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -357.226962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.226962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398028 (E_RNA) where: Base-Base interactions energy: -235.816 where: short stacking energy: -105.394 Base-Backbone interact. energy: -1.124 local terms energy: -125.458267 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -350.306698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.306698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.048513 (E_RNA) where: Base-Base interactions energy: -221.780 where: short stacking energy: -106.030 Base-Backbone interact. energy: -0.990 local terms energy: -131.278477 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -352.613179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.613179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323172 (E_RNA) where: Base-Base interactions energy: -228.680 where: short stacking energy: -98.651 Base-Backbone interact. energy: 0.560 local terms energy: -125.202888 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -22.418 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: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -364.511870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.511870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414332 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.767 local terms energy: -129.452749 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -281.663040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.663040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.304755 (E_RNA) where: Base-Base interactions energy: -172.921 where: short stacking energy: -66.170 Base-Backbone interact. energy: -0.741 local terms energy: -110.642872 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -298.971339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.971339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.497541 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -83.317 Base-Backbone interact. energy: 2.153 local terms energy: -99.763716 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -479.490770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.490770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234438 (E_RNA) where: Base-Base interactions energy: -339.045 where: short stacking energy: -128.826 Base-Backbone interact. energy: 2.656 local terms energy: -143.845210 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -488.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.264068 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.103 local terms energy: -147.023384 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -401.624744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.624744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.240589 (E_RNA) where: Base-Base interactions energy: -280.805 where: short stacking energy: -115.527 Base-Backbone interact. energy: 0.697 local terms energy: -131.132528 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -427.321550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514701 (E_RNA) where: Base-Base interactions energy: -303.124 where: short stacking energy: -107.461 Base-Backbone interact. energy: -1.096 local terms energy: -124.294317 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -353.762162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.762162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.810891 (E_RNA) where: Base-Base interactions energy: -224.077 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.722 local terms energy: -135.012659 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -358.082151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.082151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.196603 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -100.677 Base-Backbone interact. energy: -0.504 local terms energy: -105.738465 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -336.374328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.374328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.577080 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -100.445 Base-Backbone interact. energy: -0.930 local terms energy: -112.755951 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -312.937853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.937853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.785039 (E_RNA) where: Base-Base interactions energy: -211.015 where: short stacking energy: -92.069 Base-Backbone interact. energy: -1.379 local terms energy: -101.391854 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -305.865141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.865141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.936767 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -94.539 Base-Backbone interact. energy: -0.316 local terms energy: -109.142623 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 6.072 (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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -317.738031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.738031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.337280 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.530 local terms energy: -110.156670 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -490.474180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107964 (E_RNA) where: Base-Base interactions energy: -340.507 where: short stacking energy: -144.818 Base-Backbone interact. energy: 0.461 local terms energy: -151.062137 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -34.337 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -475.859398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.859398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769566 (E_RNA) where: Base-Base interactions energy: -335.806 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.624 local terms energy: -141.339224 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -443.262389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.262389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.935613 (E_RNA) where: Base-Base interactions energy: -302.648 where: short stacking energy: -110.296 Base-Backbone interact. energy: -3.425 local terms energy: -137.862742 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -25.105 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -393.439879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.382191 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.588 local terms energy: -135.066316 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -382.377349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719871 (E_RNA) where: Base-Base interactions energy: -255.296 where: short stacking energy: -110.121 Base-Backbone interact. energy: -0.271 local terms energy: -127.152807 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -17.855 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -370.013575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862461 (E_RNA) where: Base-Base interactions energy: -251.630 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.301 local terms energy: -123.932009 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -355.491541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.491541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149255 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -107.947 Base-Backbone interact. energy: -2.353 local terms energy: -119.940639 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -306.906734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.906734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.280319 (E_RNA) where: Base-Base interactions energy: -205.329 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.328 local terms energy: -106.623275 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -315.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.207766 (E_RNA) where: Base-Base interactions energy: -208.945 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.734 local terms energy: -107.529514 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 1.317 (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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -309.167412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.167412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.154547 (E_RNA) where: Base-Base interactions energy: -195.716 where: short stacking energy: -93.355 Base-Backbone interact. energy: 6.387 local terms energy: -123.825281 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -490.868712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.868712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.950176 (E_RNA) where: Base-Base interactions energy: -342.787 where: short stacking energy: -137.031 Base-Backbone interact. energy: -2.088 local terms energy: -146.075457 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -34.355 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: 341 Temperature: 0.950000 Total energy: -480.806113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710438 (E_RNA) where: Base-Base interactions energy: -344.557 where: short stacking energy: -131.572 Base-Backbone interact. energy: -0.082 local terms energy: -138.071236 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -438.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.956061 (E_RNA) where: Base-Base interactions energy: -308.458 where: short stacking energy: -118.072 Base-Backbone interact. energy: -4.232 local terms energy: -127.265529 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -389.417808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.729452 (E_RNA) where: Base-Base interactions energy: -268.374 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.234 local terms energy: -121.121760 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -24.491 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -409.899572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.899572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.011160 (E_RNA) where: Base-Base interactions energy: -289.090 where: short stacking energy: -118.460 Base-Backbone interact. energy: -1.524 local terms energy: -124.397601 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -377.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826824 (E_RNA) where: Base-Base interactions energy: -263.412 where: short stacking energy: -118.911 Base-Backbone interact. energy: -1.000 local terms energy: -119.415273 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -358.732209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.542705 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -101.375 Base-Backbone interact. energy: -0.690 local terms energy: -123.946693 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -307.757196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.757196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.197247 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -87.602 Base-Backbone interact. energy: -1.567 local terms energy: -95.359470 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 2.440 (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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -323.906208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.906208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.383796 (E_RNA) where: Base-Base interactions energy: -209.652 where: short stacking energy: -89.832 Base-Backbone interact. energy: -0.590 local terms energy: -116.141786 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -297.183847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.183847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.511302 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -94.685 Base-Backbone interact. energy: 1.835 local terms energy: -99.780215 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -487.017875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.284027 (E_RNA) where: Base-Base interactions energy: -332.058 where: short stacking energy: -125.222 Base-Backbone interact. energy: 0.537 local terms energy: -155.763098 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.648 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: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -484.638126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.638126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.275398 (E_RNA) where: Base-Base interactions energy: -340.170 where: short stacking energy: -136.850 Base-Backbone interact. energy: 1.379 local terms energy: -148.484508 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -442.480624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.480624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.274661 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -119.593 Base-Backbone interact. energy: 1.103 local terms energy: -141.165352 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 3.794 (S_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: 342 Temperature: 1.050000 Total energy: -368.199526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.199526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.630877 (E_RNA) where: Base-Base interactions energy: -227.175 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.148 local terms energy: -141.307980 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -22.356 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -411.412226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.412226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.976104 (E_RNA) where: Base-Base interactions energy: -284.084 where: short stacking energy: -122.717 Base-Backbone interact. energy: 0.774 local terms energy: -134.666233 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -366.805761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.805761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.999271 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.693 local terms energy: -124.101312 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -342.884602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.163620 (E_RNA) where: Base-Base interactions energy: -224.618 where: short stacking energy: -92.866 Base-Backbone interact. energy: -1.636 local terms energy: -121.908987 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -326.246798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.362180 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -89.060 Base-Backbone interact. energy: -1.326 local terms energy: -114.157406 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 5.115 (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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -302.505919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.505919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984353 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.884 local terms energy: -120.439271 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -278.808968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.808968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.739508 (E_RNA) where: Base-Base interactions energy: -190.703 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.795 local terms energy: -95.830871 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -479.596195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.596195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.955853 (E_RNA) where: Base-Base interactions energy: -341.315 where: short stacking energy: -141.314 Base-Backbone interact. energy: 2.756 local terms energy: -141.396068 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -473.366701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.366701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.716902 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -130.916 Base-Backbone interact. energy: 0.722 local terms energy: -142.795673 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -444.562953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.562953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.086522 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -118.976 Base-Backbone interact. energy: -1.907 local terms energy: -146.137546 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -419.059587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.059587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.825745 (E_RNA) where: Base-Base interactions energy: -297.008 where: short stacking energy: -114.981 Base-Backbone interact. energy: 0.143 local terms energy: -125.960994 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -362.016751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.016751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773221 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -109.309 Base-Backbone interact. energy: 0.265 local terms energy: -112.113154 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -366.296701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.296701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.332602 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -108.111 Base-Backbone interact. energy: -0.446 local terms energy: -117.953823 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 4.036 (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: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -339.777727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.777727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460693 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -96.143 Base-Backbone interact. energy: -1.004 local terms energy: -121.638703 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -352.225358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.225358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.559741 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -104.505 Base-Backbone interact. energy: -1.544 local terms energy: -101.671093 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -300.500421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.500421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.959508 (E_RNA) where: Base-Base interactions energy: -197.189 where: short stacking energy: -79.700 Base-Backbone interact. energy: -0.396 local terms energy: -109.374110 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -302.994942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.994942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.974161 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -85.674 Base-Backbone interact. energy: -1.423 local terms energy: -106.080266 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -14.087 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -473.073446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.073446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.382050 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -144.968 Base-Backbone interact. energy: 0.410 local terms energy: -143.906494 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -460.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.057470 (E_RNA) where: Base-Base interactions energy: -318.660 where: short stacking energy: -121.178 Base-Backbone interact. energy: -2.353 local terms energy: -140.044612 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -30.479 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -430.642180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.642180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.297094 (E_RNA) where: Base-Base interactions energy: -300.558 where: short stacking energy: -130.291 Base-Backbone interact. energy: -1.757 local terms energy: -130.981935 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -432.547695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.547695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.035835 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -117.256 Base-Backbone interact. energy: -2.804 local terms energy: -139.143140 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -369.359000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.940571 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.323 local terms energy: -127.575985 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -357.384454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622615 (E_RNA) where: Base-Base interactions energy: -232.506 where: short stacking energy: -97.625 Base-Backbone interact. energy: -1.424 local terms energy: -129.691838 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 6.238 (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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -330.125476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.125476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.085422 (E_RNA) where: Base-Base interactions energy: -228.893 where: short stacking energy: -103.028 Base-Backbone interact. energy: -1.498 local terms energy: -103.693820 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 3.960 (S_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: -317.356886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.356886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.088792 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -87.744 Base-Backbone interact. energy: 2.089 local terms energy: -104.564657 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -313.043364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.776604 (E_RNA) where: Base-Base interactions energy: -202.837 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.732 local terms energy: -116.208009 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -290.507598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.507598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.592735 (E_RNA) where: Base-Base interactions energy: -201.175 where: short stacking energy: -79.796 Base-Backbone interact. energy: 0.095 local terms energy: -89.512246 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -13.486 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: 345 Temperature: 0.900000 Total energy: -484.387038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.084700 (E_RNA) where: Base-Base interactions energy: -337.813 where: short stacking energy: -140.198 Base-Backbone interact. energy: 0.036 local terms energy: -149.307531 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 2.698 (S_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: 345 Temperature: 0.950000 Total energy: -474.308446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.308446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543425 (E_RNA) where: Base-Base interactions energy: -334.257 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.096 local terms energy: -140.382325 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -33.755 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -441.189761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.189761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.340011 (E_RNA) where: Base-Base interactions energy: -299.034 where: short stacking energy: -118.287 Base-Backbone interact. energy: -1.780 local terms energy: -144.525770 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 4.150 (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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -417.597079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.597079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.524424 (E_RNA) where: Base-Base interactions energy: -291.384 where: short stacking energy: -113.002 Base-Backbone interact. energy: 1.116 local terms energy: -128.256699 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -374.892021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.892021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080127 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.791 local terms energy: -123.234576 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -22.351 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -354.599586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.599586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.372867 (E_RNA) where: Base-Base interactions energy: -242.448 where: short stacking energy: -111.205 Base-Backbone interact. energy: 2.664 local terms energy: -120.589287 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -319.644145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.644145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.671929 (E_RNA) where: Base-Base interactions energy: -201.401 where: short stacking energy: -83.435 Base-Backbone interact. energy: 0.339 local terms energy: -122.609757 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -331.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.512903 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -83.798 Base-Backbone interact. energy: -0.306 local terms energy: -122.066778 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -318.086510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.783182 (E_RNA) where: Base-Base interactions energy: -203.512 where: short stacking energy: -69.320 Base-Backbone interact. energy: -0.545 local terms energy: -114.725971 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -14.505 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -291.513815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.513815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.904683 (E_RNA) where: Base-Base interactions energy: -181.990 where: short stacking energy: -81.343 Base-Backbone interact. energy: 0.144 local terms energy: -111.059398 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -479.940178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.940178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511036 (E_RNA) where: Base-Base interactions energy: -340.737 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.139 local terms energy: -139.635122 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -472.239278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.239278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.874689 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.780 local terms energy: -139.921413 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -432.233991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.233991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927191 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -126.265 Base-Backbone interact. energy: -2.293 local terms energy: -133.281124 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 3.693 (S_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: -424.297864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.297864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.335878 (E_RNA) where: Base-Base interactions energy: -295.940 where: short stacking energy: -116.334 Base-Backbone interact. energy: -2.110 local terms energy: -127.285404 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -370.202201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.202201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.750571 (E_RNA) where: Base-Base interactions energy: -245.531 where: short stacking energy: -100.273 Base-Backbone interact. energy: 0.363 local terms energy: -130.582456 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 5.548 (S_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: 346 Temperature: 1.150000 Total energy: -379.132962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.281881 (E_RNA) where: Base-Base interactions energy: -254.435 where: short stacking energy: -107.202 Base-Backbone interact. energy: 2.052 local terms energy: -126.898738 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -307.984411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.984411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.611201 (E_RNA) where: Base-Base interactions energy: -198.224 where: short stacking energy: -70.342 Base-Backbone interact. energy: -0.730 local terms energy: -111.657004 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -318.136584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.136584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.921601 (E_RNA) where: Base-Base interactions energy: -212.795 where: short stacking energy: -98.251 Base-Backbone interact. energy: 0.284 local terms energy: -106.410454 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -322.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.375730 (E_RNA) where: Base-Base interactions energy: -220.154 where: short stacking energy: -93.812 Base-Backbone interact. energy: 0.252 local terms energy: -105.473174 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -290.028258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.028258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.248996 (E_RNA) where: Base-Base interactions energy: -193.803 where: short stacking energy: -81.080 Base-Backbone interact. energy: 0.240 local terms energy: -103.686262 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -482.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.494534 (E_RNA) where: Base-Base interactions energy: -345.799 where: short stacking energy: -128.219 Base-Backbone interact. energy: -0.290 local terms energy: -136.405672 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -452.602324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.602324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988684 (E_RNA) where: Base-Base interactions energy: -320.383 where: short stacking energy: -124.155 Base-Backbone interact. energy: 1.005 local terms energy: -135.610286 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -425.200508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.200508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495134 (E_RNA) where: Base-Base interactions energy: -295.603 where: short stacking energy: -123.885 Base-Backbone interact. energy: -1.787 local terms energy: -134.105158 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -430.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.327073 (E_RNA) where: Base-Base interactions energy: -296.788 where: short stacking energy: -112.218 Base-Backbone interact. energy: -1.684 local terms energy: -131.855159 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -353.151958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.151958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.854108 (E_RNA) where: Base-Base interactions energy: -243.548 where: short stacking energy: -108.253 Base-Backbone interact. energy: -1.603 local terms energy: -113.702767 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -387.708378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.708378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.120589 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.388 local terms energy: -120.762221 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -17.284 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: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -356.411564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.411564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974088 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.817 local terms energy: -127.566280 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -321.282633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.398171 (E_RNA) where: Base-Base interactions energy: -228.976 where: short stacking energy: -95.397 Base-Backbone interact. energy: 1.112 local terms energy: -94.533543 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -315.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.935442 (E_RNA) where: Base-Base interactions energy: -199.479 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.980 local terms energy: -121.476902 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -312.950461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.950461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.642201 (E_RNA) where: Base-Base interactions energy: -212.827 where: short stacking energy: -87.869 Base-Backbone interact. energy: -1.673 local terms energy: -104.141906 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -478.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.524329 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -134.966 Base-Backbone interact. energy: -0.580 local terms energy: -145.221872 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -35.407 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: 348 Temperature: 0.950000 Total energy: -461.089274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.089274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.716796 (E_RNA) where: Base-Base interactions energy: -315.290 where: short stacking energy: -116.972 Base-Backbone interact. energy: 3.921 local terms energy: -152.347821 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -446.469034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.469034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.798819 (E_RNA) where: Base-Base interactions energy: -307.722 where: short stacking energy: -126.709 Base-Backbone interact. energy: -0.814 local terms energy: -141.262136 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 3.330 (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: 348 Temperature: 1.050000 Total energy: -434.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.771486 (E_RNA) where: Base-Base interactions energy: -300.878 where: short stacking energy: -115.550 Base-Backbone interact. energy: 0.475 local terms energy: -137.367959 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 3.346 (S_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: 348 Temperature: 1.100000 Total energy: -417.618043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.618043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.072415 (E_RNA) where: Base-Base interactions energy: -285.338 where: short stacking energy: -113.125 Base-Backbone interact. energy: 0.672 local terms energy: -133.406400 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -352.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.418625 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -98.598 Base-Backbone interact. energy: 1.123 local terms energy: -132.056122 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 3.639 (S_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: 348 Temperature: 1.200000 Total energy: -348.515828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.975709 (E_RNA) where: Base-Base interactions energy: -239.853 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.927 local terms energy: -109.196397 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -338.835295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.835295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.005199 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -83.160 Base-Backbone interact. energy: -1.002 local terms energy: -118.693922 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -314.891266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.891266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.106368 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -92.621 Base-Backbone interact. energy: -0.599 local terms energy: -104.841370 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.612 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -311.991125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.991125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185536 (E_RNA) where: Base-Base interactions energy: -209.225 where: short stacking energy: -97.649 Base-Backbone interact. energy: -1.068 local terms energy: -107.892974 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -488.320771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.320771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.846135 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -145.591 Base-Backbone interact. energy: 0.650 local terms energy: -148.083199 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -34.241 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -469.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.049094 (E_RNA) where: Base-Base interactions energy: -331.246 where: short stacking energy: -139.331 Base-Backbone interact. energy: 1.813 local terms energy: -141.615964 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -452.055719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.055719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.927814 (E_RNA) where: Base-Base interactions energy: -317.887 where: short stacking energy: -135.133 Base-Backbone interact. energy: -0.610 local terms energy: -136.430985 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -402.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.907637 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -103.668 Base-Backbone interact. energy: -1.831 local terms energy: -121.546611 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -28.426 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -410.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.003011 (E_RNA) where: Base-Base interactions energy: -279.769 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.380 local terms energy: -130.854137 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -24.687 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -346.654157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.654157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.043059 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -94.516 Base-Backbone interact. energy: -0.907 local terms energy: -110.301736 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -350.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.999110 (E_RNA) where: Base-Base interactions energy: -239.504 where: short stacking energy: -94.263 Base-Backbone interact. energy: 0.075 local terms energy: -114.570370 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -313.889793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.889793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.654269 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -87.194 Base-Backbone interact. energy: 0.264 local terms energy: -105.500301 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -296.325705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.325705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386286 (E_RNA) where: Base-Base interactions energy: -199.861 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.827 local terms energy: -100.698327 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -295.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.595430 (E_RNA) where: Base-Base interactions energy: -202.236 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.779 local terms energy: -96.580213 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -479.092079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212670 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -129.330 Base-Backbone interact. energy: -1.807 local terms energy: -147.903941 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -470.712971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.507173 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -136.141 Base-Backbone interact. energy: 2.962 local terms energy: -146.735815 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -438.338183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.338183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.052378 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -122.208 Base-Backbone interact. energy: -3.554 local terms energy: -131.569919 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -402.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349410 (E_RNA) where: Base-Base interactions energy: -284.685 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.451 local terms energy: -119.213514 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -406.857932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.016667 (E_RNA) where: Base-Base interactions energy: -286.828 where: short stacking energy: -113.326 Base-Backbone interact. energy: 5.393 local terms energy: -125.582226 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -21.709 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -344.571598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.571598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575101 (E_RNA) where: Base-Base interactions energy: -230.933 where: short stacking energy: -105.695 Base-Backbone interact. energy: -1.104 local terms energy: -120.538858 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 8.004 (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: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -353.158773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.158773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848491 (E_RNA) where: Base-Base interactions energy: -237.420 where: short stacking energy: -109.676 Base-Backbone interact. energy: 0.623 local terms energy: -120.052396 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -366.616432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.616432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.424496 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -95.050 Base-Backbone interact. energy: -1.038 local terms energy: -128.679182 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -306.262712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.262712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398773 (E_RNA) where: Base-Base interactions energy: -195.422 where: short stacking energy: -89.896 Base-Backbone interact. energy: -1.397 local terms energy: -111.578815 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -325.608661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.608661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.588753 (E_RNA) where: Base-Base interactions energy: -217.616 where: short stacking energy: -102.668 Base-Backbone interact. energy: -1.750 local terms energy: -113.222942 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -477.597202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.597202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.842292 (E_RNA) where: Base-Base interactions energy: -331.185 where: short stacking energy: -127.956 Base-Backbone interact. energy: 0.876 local terms energy: -147.533348 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -29.873 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -441.085901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.085901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.791328 (E_RNA) where: Base-Base interactions energy: -310.131 where: short stacking energy: -116.469 Base-Backbone interact. energy: -0.906 local terms energy: -134.754520 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -475.318211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571051 (E_RNA) where: Base-Base interactions energy: -345.359 where: short stacking energy: -134.133 Base-Backbone interact. energy: -0.983 local terms energy: -129.228825 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -37.003 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -421.469682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.724902 (E_RNA) where: Base-Base interactions energy: -288.867 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.003 local terms energy: -132.854503 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -25.327 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -407.109170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.753782 (E_RNA) where: Base-Base interactions energy: -294.492 where: short stacking energy: -113.077 Base-Backbone interact. energy: -1.241 local terms energy: -119.020415 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -350.150195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.365467 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -97.849 Base-Backbone interact. energy: -1.302 local terms energy: -120.516286 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -35.935 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -338.779547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.779547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677484 (E_RNA) where: Base-Base interactions energy: -228.293 where: short stacking energy: -99.364 Base-Backbone interact. energy: -1.772 local terms energy: -116.612814 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -338.445036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.445036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.957886 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -99.825 Base-Backbone interact. energy: -1.846 local terms energy: -109.721149 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -322.317594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.317594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.408757 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -91.958 Base-Backbone interact. energy: -1.427 local terms energy: -105.755593 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -297.466676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.466676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.354897 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -80.756 Base-Backbone interact. energy: -2.024 local terms energy: -103.788481 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -482.289666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.289666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575682 (E_RNA) where: Base-Base interactions energy: -333.698 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.106 local terms energy: -148.771753 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -35.693 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -458.565986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.565986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251338 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -132.927 Base-Backbone interact. energy: -1.083 local terms energy: -135.946991 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -448.664362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.664362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.900159 (E_RNA) where: Base-Base interactions energy: -316.475 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.445 local terms energy: -131.979500 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -31.222 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: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -399.267517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.267517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.419589 (E_RNA) where: Base-Base interactions energy: -277.152 where: short stacking energy: -106.364 Base-Backbone interact. energy: 3.769 local terms energy: -126.036038 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -27.146 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -395.280435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.875094 (E_RNA) where: Base-Base interactions energy: -284.016 where: short stacking energy: -108.320 Base-Backbone interact. energy: 1.179 local terms energy: -118.038953 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 5.595 (S_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: 352 Temperature: 1.150000 Total energy: -360.069461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.069461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.465083 (E_RNA) where: Base-Base interactions energy: -250.166 where: short stacking energy: -105.786 Base-Backbone interact. energy: 1.047 local terms energy: -116.345687 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -308.243430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.243430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.164902 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.750 local terms energy: -102.035904 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -306.273161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.273161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.529220 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -85.551 Base-Backbone interact. energy: 0.097 local terms energy: -101.425372 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -15.951 Dist. restrs. and SS energy: 2.256 (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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -300.973444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.493711 (E_RNA) where: Base-Base interactions energy: -210.653 where: short stacking energy: -87.035 Base-Backbone interact. energy: 1.731 local terms energy: -96.572132 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 4.520 (S_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: 352 Temperature: 1.350000 Total energy: -301.276695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.276695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.004167 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -79.151 Base-Backbone interact. energy: -1.273 local terms energy: -105.924457 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -494.157930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.070926 (E_RNA) where: Base-Base interactions energy: -344.911 where: short stacking energy: -134.454 Base-Backbone interact. energy: -0.739 local terms energy: -149.420394 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -474.280620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.280620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.351193 (E_RNA) where: Base-Base interactions energy: -335.965 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.473 local terms energy: -137.912676 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -29.839 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -452.080609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.080609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.302040 (E_RNA) where: Base-Base interactions energy: -317.573 where: short stacking energy: -135.412 Base-Backbone interact. energy: 0.525 local terms energy: -140.254000 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -430.366486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.366486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.663527 (E_RNA) where: Base-Base interactions energy: -302.374 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.751 local terms energy: -127.538524 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.061 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -397.547118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.339349 (E_RNA) where: Base-Base interactions energy: -295.440 where: short stacking energy: -104.574 Base-Backbone interact. energy: -1.924 local terms energy: -104.974870 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 4.792 (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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -349.893465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.893465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.891314 (E_RNA) where: Base-Base interactions energy: -239.000 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.661 local terms energy: -115.230114 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -311.981746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.981746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224256 (E_RNA) where: Base-Base interactions energy: -200.875 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.979 local terms energy: -110.369596 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -299.283652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.283652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553749 (E_RNA) where: Base-Base interactions energy: -200.183 where: short stacking energy: -88.334 Base-Backbone interact. energy: 4.129 local terms energy: -111.499066 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -313.540424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.540424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598297 (E_RNA) where: Base-Base interactions energy: -207.298 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.651 local terms energy: -108.649938 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -16.075 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -309.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.745164 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -69.041 Base-Backbone interact. energy: 0.201 local terms energy: -117.952996 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -483.061673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278071 (E_RNA) where: Base-Base interactions energy: -338.528 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.520 local terms energy: -145.269881 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.346 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -488.154739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.154739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684879 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -130.482 Base-Backbone interact. energy: 0.900 local terms energy: -139.969053 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -433.360895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.360895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.679080 (E_RNA) where: Base-Base interactions energy: -295.194 where: short stacking energy: -123.083 Base-Backbone interact. energy: -1.644 local terms energy: -140.841055 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -433.574250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.574250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.923583 (E_RNA) where: Base-Base interactions energy: -312.544 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.034 local terms energy: -121.345269 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -427.726484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.726484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.227405 (E_RNA) where: Base-Base interactions energy: -307.738 where: short stacking energy: -123.367 Base-Backbone interact. energy: 0.433 local terms energy: -125.922783 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -340.019985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.019985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.941074 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -97.106 Base-Backbone interact. energy: 0.021 local terms energy: -123.741894 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -318.153714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.640613 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -89.655 Base-Backbone interact. energy: -0.511 local terms energy: -107.153855 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -331.501929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.501929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.112443 (E_RNA) where: Base-Base interactions energy: -214.557 where: short stacking energy: -92.612 Base-Backbone interact. energy: 0.072 local terms energy: -119.627684 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -304.701999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.701999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.832896 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.428 local terms energy: -95.781802 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -305.398231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.398231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.480274 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -79.737 Base-Backbone interact. energy: -0.641 local terms energy: -105.301385 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -491.069711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.069711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.344626 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.503 local terms energy: -146.678388 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -31.135 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -475.765833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.765833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.000238 (E_RNA) where: Base-Base interactions energy: -341.824 where: short stacking energy: -136.380 Base-Backbone interact. energy: 3.346 local terms energy: -137.521969 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -34.074 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -431.102646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.102646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.247507 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -115.083 Base-Backbone interact. energy: -1.352 local terms energy: -147.116021 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -436.777952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.777952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.883652 (E_RNA) where: Base-Base interactions energy: -307.234 where: short stacking energy: -109.634 Base-Backbone interact. energy: -2.700 local terms energy: -130.950445 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 4.106 (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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -431.283356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.283356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.554366 (E_RNA) where: Base-Base interactions energy: -314.690 where: short stacking energy: -119.604 Base-Backbone interact. energy: -1.115 local terms energy: -115.748503 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -332.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.860952 (E_RNA) where: Base-Base interactions energy: -230.290 where: short stacking energy: -92.348 Base-Backbone interact. energy: -0.834 local terms energy: -106.736986 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -338.760110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.760110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171391 (E_RNA) where: Base-Base interactions energy: -208.890 where: short stacking energy: -97.671 Base-Backbone interact. energy: -0.442 local terms energy: -129.838670 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -23.291 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -351.562798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.562798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990251 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.951 local terms energy: -119.373396 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -318.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267530 (E_RNA) where: Base-Base interactions energy: -214.644 where: short stacking energy: -86.021 Base-Backbone interact. energy: -1.277 local terms energy: -107.346993 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -311.951939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.951939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.855365 (E_RNA) where: Base-Base interactions energy: -231.024 where: short stacking energy: -84.988 Base-Backbone interact. energy: 0.134 local terms energy: -89.965471 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -495.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643453 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.669 local terms energy: -142.842593 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -483.621645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.621645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.851967 (E_RNA) where: Base-Base interactions energy: -339.739 where: short stacking energy: -134.861 Base-Backbone interact. energy: -0.710 local terms energy: -143.403881 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.552 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -439.609787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.609787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998362 (E_RNA) where: Base-Base interactions energy: -311.968 where: short stacking energy: -111.177 Base-Backbone interact. energy: -1.844 local terms energy: -130.186786 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 4.389 (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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -425.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.642116 (E_RNA) where: Base-Base interactions energy: -287.649 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.752 local terms energy: -141.241342 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -424.551945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.551945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.956471 (E_RNA) where: Base-Base interactions energy: -307.444 where: short stacking energy: -113.276 Base-Backbone interact. energy: -1.499 local terms energy: -116.014296 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -347.753742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.753742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.603178 (E_RNA) where: Base-Base interactions energy: -222.189 where: short stacking energy: -100.554 Base-Backbone interact. energy: -0.549 local terms energy: -128.865358 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -344.059194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.059194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.562712 (E_RNA) where: Base-Base interactions energy: -224.882 where: short stacking energy: -98.636 Base-Backbone interact. energy: -1.548 local terms energy: -118.133230 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -313.475562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.475562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.395129 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -84.895 Base-Backbone interact. energy: 3.937 local terms energy: -113.190404 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -329.157741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132841 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -102.394 Base-Backbone interact. energy: -0.593 local terms energy: -97.345052 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -294.517643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.517643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996952 (E_RNA) where: Base-Base interactions energy: -202.951 where: short stacking energy: -93.360 Base-Backbone interact. energy: -2.380 local terms energy: -97.666287 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 8.479 (S_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: 357 Temperature: 0.900000 Total energy: -481.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.207594 (E_RNA) where: Base-Base interactions energy: -329.934 where: short stacking energy: -135.225 Base-Backbone interact. energy: -1.473 local terms energy: -150.800591 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -461.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.122830 (E_RNA) where: Base-Base interactions energy: -327.086 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.733 local terms energy: -138.303624 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -478.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023277 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.066 local terms energy: -138.563221 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -422.511512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.688165 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.978 local terms energy: -131.696241 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 4.177 (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: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -418.754531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.754531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.103188 (E_RNA) where: Base-Base interactions energy: -302.171 where: short stacking energy: -113.543 Base-Backbone interact. energy: -1.729 local terms energy: -115.203273 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -21.136 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: 357 Temperature: 1.150000 Total energy: -336.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.892577 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -107.784 Base-Backbone interact. energy: 0.604 local terms energy: -124.000159 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -358.965752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.965752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272363 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.846 local terms energy: -125.020142 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 5.307 (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: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -323.824073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918675 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -99.838 Base-Backbone interact. energy: -0.881 local terms energy: -117.071806 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 8.095 (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: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -318.275089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.275089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.418221 (E_RNA) where: Base-Base interactions energy: -211.037 where: short stacking energy: -88.102 Base-Backbone interact. energy: -1.789 local terms energy: -111.592240 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -310.176725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.499138 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.850 local terms energy: -86.150647 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -482.819698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611810 (E_RNA) where: Base-Base interactions energy: -335.252 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.636 local terms energy: -147.724000 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -35.843 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: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -478.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571017 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -120.809 Base-Backbone interact. energy: -3.075 local terms energy: -132.621572 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -481.865240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.131592 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.446 local terms energy: -145.104120 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -35.199 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -413.190460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.190460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.366183 (E_RNA) where: Base-Base interactions energy: -289.888 where: short stacking energy: -122.606 Base-Backbone interact. energy: -2.144 local terms energy: -128.334337 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -400.819196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.819196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256279 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -115.268 Base-Backbone interact. energy: 1.037 local terms energy: -122.608323 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -24.569 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: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -363.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.367367 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -104.560 Base-Backbone interact. energy: -0.470 local terms energy: -132.772765 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -335.732769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.583695 (E_RNA) where: Base-Base interactions energy: -218.859 where: short stacking energy: -89.697 Base-Backbone interact. energy: -1.099 local terms energy: -120.626105 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -316.860368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898720 (E_RNA) where: Base-Base interactions energy: -205.500 where: short stacking energy: -88.553 Base-Backbone interact. energy: -1.164 local terms energy: -119.234674 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 9.038 (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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -318.228457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.228457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.139531 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -90.153 Base-Backbone interact. energy: -0.587 local terms energy: -117.877068 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -301.814873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.814873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.673347 (E_RNA) where: Base-Base interactions energy: -191.669 where: short stacking energy: -89.882 Base-Backbone interact. energy: -1.170 local terms energy: -115.834777 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -482.412257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.412257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.981045 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -135.801 Base-Backbone interact. energy: 0.191 local terms energy: -152.660381 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -477.009361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.009361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.422731 (E_RNA) where: Base-Base interactions energy: -344.267 where: short stacking energy: -128.524 Base-Backbone interact. energy: -3.335 local terms energy: -132.820638 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -446.770247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.770247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.884064 (E_RNA) where: Base-Base interactions energy: -315.118 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.463 local terms energy: -131.303241 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -28.895 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -404.402808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.402808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.855915 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.229 local terms energy: -134.190413 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -27.191 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: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -423.958647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.958647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.522144 (E_RNA) where: Base-Base interactions energy: -296.793 where: short stacking energy: -128.576 Base-Backbone interact. energy: -1.925 local terms energy: -129.804890 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 4.563 (S_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: 359 Temperature: 1.150000 Total energy: -332.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.624618 (E_RNA) where: Base-Base interactions energy: -213.463 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.233 local terms energy: -123.928755 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -345.600712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.600712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.351937 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.984 local terms energy: -120.182818 where: bonds (distance) C4'-P energy: -33.378 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -366.915448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.166899 (E_RNA) where: Base-Base interactions energy: -249.266 where: short stacking energy: -114.068 Base-Backbone interact. energy: 5.542 local terms energy: -124.442434 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -305.130544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.163628 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -77.433 Base-Backbone interact. energy: -0.118 local terms energy: -103.601924 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -304.290339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.290339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.444193 (E_RNA) where: Base-Base interactions energy: -214.445 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.480 local terms energy: -96.519665 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -481.800672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.617993 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -129.487 Base-Backbone interact. energy: -2.734 local terms energy: -135.784489 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 3.817 (S_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: 360 Temperature: 0.950000 Total energy: -460.872174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.872174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.364316 (E_RNA) where: Base-Base interactions energy: -325.314 where: short stacking energy: -132.496 Base-Backbone interact. energy: 0.719 local terms energy: -136.769018 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -437.880804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.880804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.523034 (E_RNA) where: Base-Base interactions energy: -302.940 where: short stacking energy: -129.123 Base-Backbone interact. energy: -1.360 local terms energy: -134.223291 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -31.574 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: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -398.295392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963325 (E_RNA) where: Base-Base interactions energy: -277.700 where: short stacking energy: -109.309 Base-Backbone interact. energy: -2.182 local terms energy: -119.080772 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.242 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -412.770905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.770905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.218430 (E_RNA) where: Base-Base interactions energy: -286.121 where: short stacking energy: -116.808 Base-Backbone interact. energy: -1.966 local terms energy: -129.131672 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 4.448 (S_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: 360 Temperature: 1.150000 Total energy: -335.234956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.234956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.845199 (E_RNA) where: Base-Base interactions energy: -229.108 where: short stacking energy: -98.543 Base-Backbone interact. energy: -0.943 local terms energy: -108.794460 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -348.223262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.223262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.708014 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -102.457 Base-Backbone interact. energy: -1.208 local terms energy: -119.350126 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -333.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013150 (E_RNA) where: Base-Base interactions energy: -216.846 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.344 local terms energy: -116.822942 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.840 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -310.594808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.594808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.944310 (E_RNA) where: Base-Base interactions energy: -232.170 where: short stacking energy: -105.041 Base-Backbone interact. energy: 0.786 local terms energy: -89.560618 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -314.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.191544 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -88.913 Base-Backbone interact. energy: 0.136 local terms energy: -103.880194 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -485.486415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.486415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914418 (E_RNA) where: Base-Base interactions energy: -350.659 where: short stacking energy: -134.585 Base-Backbone interact. energy: -0.897 local terms energy: -139.358719 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -463.796824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.796824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149224 (E_RNA) where: Base-Base interactions energy: -322.489 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.742 local terms energy: -142.402544 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -449.438002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.438002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.007546 (E_RNA) where: Base-Base interactions energy: -305.487 where: short stacking energy: -128.469 Base-Backbone interact. energy: -1.937 local terms energy: -142.584029 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -32.737 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -418.939510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.939510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.005230 (E_RNA) where: Base-Base interactions energy: -297.609 where: short stacking energy: -115.968 Base-Backbone interact. energy: -1.991 local terms energy: -125.405056 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 6.066 (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: 361 Temperature: 1.100000 Total energy: -386.864927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683293 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.776 local terms energy: -124.863686 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -356.869464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.869464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.559681 (E_RNA) where: Base-Base interactions energy: -217.183 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.845 local terms energy: -144.532306 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -326.707880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.707880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.442158 (E_RNA) where: Base-Base interactions energy: -223.845 where: short stacking energy: -88.118 Base-Backbone interact. energy: -1.384 local terms energy: -105.212523 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -320.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.326477 (E_RNA) where: Base-Base interactions energy: -207.495 where: short stacking energy: -86.855 Base-Backbone interact. energy: 6.720 local terms energy: -120.551869 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -15.689 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -287.408089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.408089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.198811 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -83.204 Base-Backbone interact. energy: -1.639 local terms energy: -96.136417 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -280.545508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.545508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.698300 (E_RNA) where: Base-Base interactions energy: -193.193 where: short stacking energy: -77.126 Base-Backbone interact. energy: -0.511 local terms energy: -88.994545 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 2.153 (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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -486.864955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.864955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572721 (E_RNA) where: Base-Base interactions energy: -337.002 where: short stacking energy: -132.936 Base-Backbone interact. energy: -1.628 local terms energy: -151.942889 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -463.785829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.052355 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -134.891 Base-Backbone interact. energy: 0.063 local terms energy: -148.411159 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -38.988 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -447.139982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.139982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.015843 (E_RNA) where: Base-Base interactions energy: -317.940 where: short stacking energy: -142.794 Base-Backbone interact. energy: -1.198 local terms energy: -133.877604 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -450.828547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.828547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.176722 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -124.498 Base-Backbone interact. energy: 2.503 local terms energy: -140.316007 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -33.871 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: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -412.362752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.362752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.638527 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.835 local terms energy: -126.296922 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -359.997436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.997436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.015957 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -96.629 Base-Backbone interact. energy: 0.608 local terms energy: -134.995692 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 7.019 (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: 362 Temperature: 1.200000 Total energy: -330.778177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.778177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.945114 (E_RNA) where: Base-Base interactions energy: -219.374 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.719 local terms energy: -110.852140 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -14.791 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -338.488955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.488955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.184061 (E_RNA) where: Base-Base interactions energy: -227.612 where: short stacking energy: -107.201 Base-Backbone interact. energy: 3.281 local terms energy: -114.853039 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -20.180 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: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -328.068664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.947083 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -97.792 Base-Backbone interact. energy: 1.047 local terms energy: -105.976928 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -307.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229453 (E_RNA) where: Base-Base interactions energy: -205.662 where: short stacking energy: -73.641 Base-Backbone interact. energy: 2.612 local terms energy: -105.178998 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -486.867434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599622 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -122.410 Base-Backbone interact. energy: -1.753 local terms energy: -131.048239 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -472.134579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.134579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.440926 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -136.798 Base-Backbone interact. energy: 1.767 local terms energy: -143.204258 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -27.784 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -440.106191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.106191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.089174 (E_RNA) where: Base-Base interactions energy: -291.731 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.385 local terms energy: -150.972488 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -454.671342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.671342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.721675 (E_RNA) where: Base-Base interactions energy: -315.023 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.160 local terms energy: -139.538881 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -34.882 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -405.509845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.509845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.670522 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.966 local terms energy: -147.473216 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -379.779359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.779359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.816100 (E_RNA) where: Base-Base interactions energy: -252.639 where: short stacking energy: -114.903 Base-Backbone interact. energy: 0.143 local terms energy: -138.319732 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 11.037 (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: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -324.858248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.858248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.160882 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -85.745 Base-Backbone interact. energy: -1.365 local terms energy: -113.773184 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 8.303 (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: 363 Temperature: 1.250000 Total energy: -333.642226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.642226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584176 (E_RNA) where: Base-Base interactions energy: -215.610 where: short stacking energy: -103.099 Base-Backbone interact. energy: 0.496 local terms energy: -125.470400 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -307.458178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.458178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.998142 (E_RNA) where: Base-Base interactions energy: -199.024 where: short stacking energy: -77.723 Base-Backbone interact. energy: 0.267 local terms energy: -113.240646 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -300.383494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.961614 (E_RNA) where: Base-Base interactions energy: -194.151 where: short stacking energy: -70.754 Base-Backbone interact. energy: -0.000 local terms energy: -106.810186 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -19.540 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -484.563369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.563369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665626 (E_RNA) where: Base-Base interactions energy: -337.792 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.565 local terms energy: -146.308807 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -31.681 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: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -464.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235170 (E_RNA) where: Base-Base interactions energy: -333.285 where: short stacking energy: -121.778 Base-Backbone interact. energy: -2.855 local terms energy: -133.094929 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 4.772 (S_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: 364 Temperature: 1.000000 Total energy: -453.422261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.422261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.520816 (E_RNA) where: Base-Base interactions energy: -305.363 where: short stacking energy: -118.306 Base-Backbone interact. energy: 0.412 local terms energy: -148.570492 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -34.670 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -421.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.706811 (E_RNA) where: Base-Base interactions energy: -291.083 where: short stacking energy: -113.696 Base-Backbone interact. energy: -1.161 local terms energy: -132.463211 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 3.643 (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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -392.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.416328 (E_RNA) where: Base-Base interactions energy: -255.813 where: short stacking energy: -114.839 Base-Backbone interact. energy: -1.450 local terms energy: -142.152690 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -401.788121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.788121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.017722 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -102.852 Base-Backbone interact. energy: 0.781 local terms energy: -138.510798 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -336.965687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.965687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.691528 (E_RNA) where: Base-Base interactions energy: -220.678 where: short stacking energy: -94.309 Base-Backbone interact. energy: 1.181 local terms energy: -121.194498 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -309.488718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.488718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.665257 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -82.252 Base-Backbone interact. energy: -0.705 local terms energy: -116.621509 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -14.017 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -306.057178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545518 (E_RNA) where: Base-Base interactions energy: -199.078 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.643 local terms energy: -106.824533 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -293.397548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.397548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.024169 (E_RNA) where: Base-Base interactions energy: -205.125 where: short stacking energy: -85.839 Base-Backbone interact. energy: 0.712 local terms energy: -95.611278 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -496.658992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.658992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.082131 (E_RNA) where: Base-Base interactions energy: -356.429 where: short stacking energy: -147.853 Base-Backbone interact. energy: 4.062 local terms energy: -144.714694 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -31.471 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -465.459975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.459975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.315432 (E_RNA) where: Base-Base interactions energy: -330.171 where: short stacking energy: -124.849 Base-Backbone interact. energy: -3.890 local terms energy: -135.254256 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 3.855 (S_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: 365 Temperature: 1.000000 Total energy: -466.879909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.879909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.207851 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -130.965 Base-Backbone interact. energy: 0.123 local terms energy: -125.151404 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -34.227 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: 365 Temperature: 1.050000 Total energy: -376.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.550718 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.931 local terms energy: -121.912288 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -404.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.126952 (E_RNA) where: Base-Base interactions energy: -276.479 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.695 local terms energy: -135.953016 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -417.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.300890 (E_RNA) where: Base-Base interactions energy: -295.265 where: short stacking energy: -125.297 Base-Backbone interact. energy: 2.358 local terms energy: -125.394065 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -34.599 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: 7, replica: 9 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -361.089037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.089037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.932240 (E_RNA) where: Base-Base interactions energy: -234.868 where: short stacking energy: -104.602 Base-Backbone interact. energy: -1.536 local terms energy: -128.528551 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -322.158295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.158295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.002955 (E_RNA) where: Base-Base interactions energy: -206.201 where: short stacking energy: -84.245 Base-Backbone interact. energy: -2.209 local terms energy: -115.593186 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -314.582004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.573267 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.775 local terms energy: -110.273397 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -297.746124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.746124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238367 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -70.854 Base-Backbone interact. energy: -0.907 local terms energy: -120.510638 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -484.487795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.487795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253832 (E_RNA) where: Base-Base interactions energy: -343.447 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.420 local terms energy: -143.386736 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.326 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -472.741244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.741244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.833451 (E_RNA) where: Base-Base interactions energy: -343.089 where: short stacking energy: -133.387 Base-Backbone interact. energy: 0.515 local terms energy: -130.259129 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -24.858 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -469.270209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.270209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721565 (E_RNA) where: Base-Base interactions energy: -337.268 where: short stacking energy: -132.492 Base-Backbone interact. energy: 0.205 local terms energy: -132.658905 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -33.053 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -385.794806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.513127 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.366 local terms energy: -135.521075 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -382.280579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.280579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559509 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -114.213 Base-Backbone interact. energy: 0.367 local terms energy: -121.754833 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -20.292 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: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -385.618056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.618056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668452 (E_RNA) where: Base-Base interactions energy: -272.612 where: short stacking energy: -111.829 Base-Backbone interact. energy: -1.582 local terms energy: -117.474065 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -360.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182584 (E_RNA) where: Base-Base interactions energy: -234.520 where: short stacking energy: -99.465 Base-Backbone interact. energy: 1.001 local terms energy: -129.663466 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 2.995 (S_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: 366 Temperature: 1.250000 Total energy: -325.172789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.694012 (E_RNA) where: Base-Base interactions energy: -214.217 where: short stacking energy: -95.439 Base-Backbone interact. energy: 1.256 local terms energy: -112.732991 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -17.737 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: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -317.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551963 (E_RNA) where: Base-Base interactions energy: -207.883 where: short stacking energy: -79.572 Base-Backbone interact. energy: -1.344 local terms energy: -112.324447 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -316.978054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.978054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.777644 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -99.827 Base-Backbone interact. energy: -0.328 local terms energy: -105.225172 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -494.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.819323 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -135.964 Base-Backbone interact. energy: -1.070 local terms energy: -137.293799 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 3.160 (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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -480.864263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.110073 (E_RNA) where: Base-Base interactions energy: -340.482 where: short stacking energy: -134.226 Base-Backbone interact. energy: 0.253 local terms energy: -140.880692 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -35.436 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -480.213774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.213774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530288 (E_RNA) where: Base-Base interactions energy: -336.688 where: short stacking energy: -144.336 Base-Backbone interact. energy: -0.849 local terms energy: -142.992890 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -378.977384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.504539 (E_RNA) where: Base-Base interactions energy: -250.516 where: short stacking energy: -104.308 Base-Backbone interact. energy: -2.038 local terms energy: -126.951046 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -22.850 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -374.352077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.352077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.454392 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.820 local terms energy: -137.965318 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 3.102 (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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -385.324413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.324413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.418874 (E_RNA) where: Base-Base interactions energy: -268.241 where: short stacking energy: -105.721 Base-Backbone interact. energy: 1.060 local terms energy: -122.237894 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 4.094 (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: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -347.021611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.021611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.410779 (E_RNA) where: Base-Base interactions energy: -231.507 where: short stacking energy: -97.067 Base-Backbone interact. energy: -0.698 local terms energy: -121.205690 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -334.348048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.348048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.991693 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -89.169 Base-Backbone interact. energy: -1.521 local terms energy: -121.313177 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -311.301424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.143459 (E_RNA) where: Base-Base interactions energy: -199.929 where: short stacking energy: -97.224 Base-Backbone interact. energy: 2.218 local terms energy: -114.432670 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -301.862191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492209 (E_RNA) where: Base-Base interactions energy: -187.397 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.847 local terms energy: -114.248855 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -482.392265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958092 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -126.311 Base-Backbone interact. energy: -0.847 local terms energy: -148.029145 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -467.261496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.485017 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -129.572 Base-Backbone interact. energy: -1.383 local terms energy: -141.713334 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -26.681 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -450.087026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.087026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.223632 (E_RNA) where: Base-Base interactions energy: -311.446 where: short stacking energy: -128.053 Base-Backbone interact. energy: -1.225 local terms energy: -137.552396 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -32.429 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -405.445949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.445949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.605753 (E_RNA) where: Base-Base interactions energy: -278.801 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.892 local terms energy: -125.913402 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -24.892 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: 368 Temperature: 1.100000 Total energy: -375.504825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.146016 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -96.544 Base-Backbone interact. energy: -0.449 local terms energy: -133.664413 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -400.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.959474 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.443 local terms energy: -119.213601 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -344.286629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.286629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.527053 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.104 local terms energy: -116.789350 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 3.240 (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: 368 Temperature: 1.250000 Total energy: -319.840072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339568 (E_RNA) where: Base-Base interactions energy: -209.923 where: short stacking energy: -98.972 Base-Backbone interact. energy: -0.799 local terms energy: -117.618109 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 8.499 (S_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: 368 Temperature: 1.300000 Total energy: -311.013920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.013920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.817013 (E_RNA) where: Base-Base interactions energy: -212.135 where: short stacking energy: -81.818 Base-Backbone interact. energy: -0.578 local terms energy: -104.104255 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -303.312566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.312566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.969369 (E_RNA) where: Base-Base interactions energy: -193.018 where: short stacking energy: -74.749 Base-Backbone interact. energy: 1.382 local terms energy: -112.333441 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -12.034 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -476.316585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.915312 (E_RNA) where: Base-Base interactions energy: -338.523 where: short stacking energy: -133.491 Base-Backbone interact. energy: -1.330 local terms energy: -141.062251 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -469.664529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.664529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070530 (E_RNA) where: Base-Base interactions energy: -334.266 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.408 local terms energy: -136.212466 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -462.978293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.118191 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -125.347 Base-Backbone interact. energy: 0.753 local terms energy: -140.670528 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -26.367 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -384.877097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.877097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597842 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -118.991 Base-Backbone interact. energy: 3.752 local terms energy: -136.895018 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -34.780 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -401.350119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.350119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.465746 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.181 local terms energy: -119.694299 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -385.811761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.658424 (E_RNA) where: Base-Base interactions energy: -274.415 where: short stacking energy: -108.838 Base-Backbone interact. energy: 1.671 local terms energy: -119.915267 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -358.414177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.414177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.051612 (E_RNA) where: Base-Base interactions energy: -237.314 where: short stacking energy: -107.037 Base-Backbone interact. energy: -0.712 local terms energy: -127.025698 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -336.025311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.025311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.582991 (E_RNA) where: Base-Base interactions energy: -226.575 where: short stacking energy: -90.449 Base-Backbone interact. energy: -2.251 local terms energy: -116.756946 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 9.558 (S_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: 369 Temperature: 1.300000 Total energy: -296.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.879778 (E_RNA) where: Base-Base interactions energy: -196.172 where: short stacking energy: -80.195 Base-Backbone interact. energy: -0.656 local terms energy: -103.051684 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -292.060238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.060238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.482937 (E_RNA) where: Base-Base interactions energy: -183.374 where: short stacking energy: -70.397 Base-Backbone interact. energy: 2.238 local terms energy: -113.346846 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -486.131832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.398383 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -138.118 Base-Backbone interact. energy: -1.538 local terms energy: -129.362900 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -463.101110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.101110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.615539 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.560 local terms energy: -134.502421 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -464.383716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.383716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.817265 (E_RNA) where: Base-Base interactions energy: -316.836 where: short stacking energy: -124.254 Base-Backbone interact. energy: -1.538 local terms energy: -146.443656 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -29.055 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -396.102283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.102283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.985934 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.837 local terms energy: -145.537105 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -389.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.337952 (E_RNA) where: Base-Base interactions energy: -278.817 where: short stacking energy: -113.455 Base-Backbone interact. energy: -1.043 local terms energy: -113.478361 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 4.060 (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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -381.849178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.849178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561733 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -97.602 Base-Backbone interact. energy: 1.506 local terms energy: -122.529461 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -339.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562586 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -99.828 Base-Backbone interact. energy: -1.806 local terms energy: -111.659166 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -337.166934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.166934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.974847 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.778 local terms energy: -109.023113 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -315.089653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.089653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.544509 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -74.852 Base-Backbone interact. energy: 1.051 local terms energy: -101.317868 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -295.942308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.942308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.736230 (E_RNA) where: Base-Base interactions energy: -185.756 where: short stacking energy: -80.299 Base-Backbone interact. energy: -1.157 local terms energy: -112.823072 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -497.780250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.780250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.978928 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -135.471 Base-Backbone interact. energy: -3.515 local terms energy: -153.996119 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 7.199 (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: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -485.250910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.473326 (E_RNA) where: Base-Base interactions energy: -364.201 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.444 local terms energy: -120.828020 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -456.317338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.317338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538466 (E_RNA) where: Base-Base interactions energy: -327.258 where: short stacking energy: -133.953 Base-Backbone interact. energy: 4.798 local terms energy: -134.079109 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -25.637 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -396.585292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.585292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.138142 (E_RNA) where: Base-Base interactions energy: -264.926 where: short stacking energy: -123.237 Base-Backbone interact. energy: -1.342 local terms energy: -136.870633 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -357.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.755666 (E_RNA) where: Base-Base interactions energy: -237.776 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.567 local terms energy: -127.412595 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 8.042 (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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -349.361550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.361550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847950 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -95.077 Base-Backbone interact. energy: -1.321 local terms energy: -122.486414 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -360.503622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.503622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697145 (E_RNA) where: Base-Base interactions energy: -235.826 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.375 local terms energy: -124.496048 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -318.892534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.892534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.374861 (E_RNA) where: Base-Base interactions energy: -204.111 where: short stacking energy: -83.421 Base-Backbone interact. energy: -1.521 local terms energy: -113.743372 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -331.434582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.434582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.465829 (E_RNA) where: Base-Base interactions energy: -225.872 where: short stacking energy: -103.029 Base-Backbone interact. energy: -1.076 local terms energy: -111.517623 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -283.902584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.902584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359616 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -80.733 Base-Backbone interact. energy: 0.496 local terms energy: -100.136483 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -493.458596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.458596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871540 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.371 local terms energy: -140.484259 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -31.852 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -472.265756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.265756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.926586 (E_RNA) where: Base-Base interactions energy: -348.200 where: short stacking energy: -126.383 Base-Backbone interact. energy: -1.752 local terms energy: -127.974969 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -468.899605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.899605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.292615 (E_RNA) where: Base-Base interactions energy: -323.054 where: short stacking energy: -134.978 Base-Backbone interact. energy: 3.333 local terms energy: -150.571816 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -393.620175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.620175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.381331 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.250 local terms energy: -134.570522 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 5.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -371.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529408 (E_RNA) where: Base-Base interactions energy: -235.689 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.573 local terms energy: -137.267040 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -360.680826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.680826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.421434 (E_RNA) where: Base-Base interactions energy: -247.759 where: short stacking energy: -107.059 Base-Backbone interact. energy: -1.116 local terms energy: -117.546489 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -349.336882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.495020 (E_RNA) where: Base-Base interactions energy: -234.496 where: short stacking energy: -103.731 Base-Backbone interact. energy: -0.314 local terms energy: -115.685076 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -336.700635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.700635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.970900 (E_RNA) where: Base-Base interactions energy: -224.827 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.804 local terms energy: -115.339226 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -319.737887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.737887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.748510 (E_RNA) where: Base-Base interactions energy: -207.735 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.485 local terms energy: -115.528283 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 4.011 (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: 372 Temperature: 1.350000 Total energy: -292.292609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.292609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.747095 (E_RNA) where: Base-Base interactions energy: -193.711 where: short stacking energy: -81.543 Base-Backbone interact. energy: -1.155 local terms energy: -99.880794 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 2.454 (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: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -487.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.135386 (E_RNA) where: Base-Base interactions energy: -347.905 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.982 local terms energy: -141.212217 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -29.694 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: 373 Temperature: 0.950000 Total energy: -477.286392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.286392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.388798 (E_RNA) where: Base-Base interactions energy: -333.154 where: short stacking energy: -131.342 Base-Backbone interact. energy: 0.272 local terms energy: -144.506979 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -456.026915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.026915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.817172 (E_RNA) where: Base-Base interactions energy: -314.533 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.461 local terms energy: -146.823403 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 5.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -356.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.435356 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -116.103 Base-Backbone interact. energy: -2.053 local terms energy: -112.913266 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -378.279175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.279175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.010672 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -112.013 Base-Backbone interact. energy: 0.399 local terms energy: -142.130642 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 8.731 (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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -363.757070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.757070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.455726 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -109.054 Base-Backbone interact. energy: -2.298 local terms energy: -125.367676 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -351.080897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.133824 (E_RNA) where: Base-Base interactions energy: -241.002 where: short stacking energy: -88.395 Base-Backbone interact. energy: -0.476 local terms energy: -109.655754 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -18.692 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -352.344649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.344649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.709604 (E_RNA) where: Base-Base interactions energy: -236.830 where: short stacking energy: -97.830 Base-Backbone interact. energy: -1.672 local terms energy: -120.208312 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -319.913558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.913558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.134770 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -90.115 Base-Backbone interact. energy: 5.305 local terms energy: -116.235313 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 9.221 (S_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: 373 Temperature: 1.350000 Total energy: -271.058601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.058601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.118845 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -71.287 Base-Backbone interact. energy: -1.406 local terms energy: -93.313786 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -497.488137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.488137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.686580 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -135.540 Base-Backbone interact. energy: 0.434 local terms energy: -132.178561 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -23.077 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: 374 Temperature: 0.950000 Total energy: -477.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945024 (E_RNA) where: Base-Base interactions energy: -340.708 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.187 local terms energy: -137.049543 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -466.845477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.845477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.281465 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -130.461 Base-Backbone interact. energy: 1.436 local terms energy: -130.222669 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -28.951 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: 374 Temperature: 1.050000 Total energy: -384.885391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.660118 (E_RNA) where: Base-Base interactions energy: -252.678 where: short stacking energy: -109.345 Base-Backbone interact. energy: -1.934 local terms energy: -134.047840 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. 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: -380.625098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.254067 (E_RNA) where: Base-Base interactions energy: -261.042 where: short stacking energy: -100.072 Base-Backbone interact. energy: -1.235 local terms energy: -123.976686 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -367.661083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.661083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.133580 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -130.494 Base-Backbone interact. energy: 0.462 local terms energy: -123.929304 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -356.304213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.304213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.510289 (E_RNA) where: Base-Base interactions energy: -246.499 where: short stacking energy: -104.018 Base-Backbone interact. energy: 0.201 local terms energy: -110.211912 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -19.888 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -344.251360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.251360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.287484 (E_RNA) where: Base-Base interactions energy: -220.298 where: short stacking energy: -101.292 Base-Backbone interact. energy: -0.817 local terms energy: -129.172118 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 6.036 (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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -316.110952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.110952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.045710 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -91.661 Base-Backbone interact. energy: -0.941 local terms energy: -116.655277 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -305.536269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.536269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.056435 (E_RNA) where: Base-Base interactions energy: -212.684 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.756 local terms energy: -95.616593 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -505.869398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.869398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977330 (E_RNA) where: Base-Base interactions energy: -363.400 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.985 local terms energy: -141.591861 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -31.284 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -493.657417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.975267 (E_RNA) where: Base-Base interactions energy: -339.398 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.931 local terms energy: -153.645726 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -35.857 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: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -454.277854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.277854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.754681 (E_RNA) where: Base-Base interactions energy: -325.156 where: short stacking energy: -120.885 Base-Backbone interact. energy: -1.658 local terms energy: -131.941466 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -379.054903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.054903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.968725 (E_RNA) where: Base-Base interactions energy: -242.329 where: short stacking energy: -110.101 Base-Backbone interact. energy: -2.470 local terms energy: -139.169727 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -355.819263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.819263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.327458 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -103.805 Base-Backbone interact. energy: 0.227 local terms energy: -111.846753 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -346.789146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.789146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.234338 (E_RNA) where: Base-Base interactions energy: -231.400 where: short stacking energy: -96.733 Base-Backbone interact. energy: -1.269 local terms energy: -114.566017 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -14.896 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -343.446622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.446622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.157178 (E_RNA) where: Base-Base interactions energy: -229.489 where: short stacking energy: -98.292 Base-Backbone interact. energy: -1.092 local terms energy: -120.575978 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -326.133970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.356006 (E_RNA) where: Base-Base interactions energy: -213.000 where: short stacking energy: -88.795 Base-Backbone interact. energy: 0.440 local terms energy: -116.796063 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -326.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.856525 (E_RNA) where: Base-Base interactions energy: -227.554 where: short stacking energy: -103.879 Base-Backbone interact. energy: 2.409 local terms energy: -108.711559 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 7.237 (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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -291.554368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.554368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172314 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -70.801 Base-Backbone interact. energy: 2.589 local terms energy: -105.087854 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -508.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598678 (E_RNA) where: Base-Base interactions energy: -365.532 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.414 local terms energy: -142.653447 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -464.257745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.257745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500297 (E_RNA) where: Base-Base interactions energy: -319.121 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.243 local terms energy: -145.136381 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -449.104767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.104767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.208853 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.270 local terms energy: -132.838410 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -403.137850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.137850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.601474 (E_RNA) where: Base-Base interactions energy: -282.034 where: short stacking energy: -128.713 Base-Backbone interact. energy: -1.613 local terms energy: -124.954313 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -390.257355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.686275 (E_RNA) where: Base-Base interactions energy: -252.872 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.478 local terms energy: -137.336167 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -356.025387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.025387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.810153 (E_RNA) where: Base-Base interactions energy: -248.723 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.284 local terms energy: -112.803448 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -343.032112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.032112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457436 (E_RNA) where: Base-Base interactions energy: -210.132 where: short stacking energy: -104.982 Base-Backbone interact. energy: -1.126 local terms energy: -135.198846 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 3.425 (S_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: 376 Temperature: 1.250000 Total energy: -320.031480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.031480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.761516 (E_RNA) where: Base-Base interactions energy: -212.975 where: short stacking energy: -84.086 Base-Backbone interact. energy: -1.924 local terms energy: -111.862363 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -313.960794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.960794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.408123 (E_RNA) where: Base-Base interactions energy: -218.903 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.721 local terms energy: -99.783291 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 5.447 (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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -318.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.917477 (E_RNA) where: Base-Base interactions energy: -210.904 where: short stacking energy: -95.309 Base-Backbone interact. energy: -1.981 local terms energy: -112.032148 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -491.299940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.299940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.518967 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.723 local terms energy: -137.283050 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -26.562 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: 377 Temperature: 0.950000 Total energy: -454.800070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.934255 (E_RNA) where: Base-Base interactions energy: -308.014 where: short stacking energy: -122.666 Base-Backbone interact. energy: -0.749 local terms energy: -146.171151 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -29.992 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -419.339414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.339414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.266170 (E_RNA) where: Base-Base interactions energy: -290.142 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.776 local terms energy: -133.348671 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -407.793904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.793904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.946062 (E_RNA) where: Base-Base interactions energy: -283.547 where: short stacking energy: -123.569 Base-Backbone interact. energy: 1.722 local terms energy: -126.120656 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -26.543 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -387.181732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.181732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.966162 (E_RNA) where: Base-Base interactions energy: -269.797 where: short stacking energy: -105.409 Base-Backbone interact. energy: 1.124 local terms energy: -124.293504 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -325.914311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.914311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.296387 (E_RNA) where: Base-Base interactions energy: -226.193 where: short stacking energy: -95.321 Base-Backbone interact. energy: 0.227 local terms energy: -100.329974 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -21.243 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -329.586749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.586749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.463289 (E_RNA) where: Base-Base interactions energy: -221.417 where: short stacking energy: -93.676 Base-Backbone interact. energy: -1.764 local terms energy: -109.282120 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -304.099370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.099370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.217343 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -91.656 Base-Backbone interact. energy: -1.159 local terms energy: -112.914336 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -315.578627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.578627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.946691 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -81.256 Base-Backbone interact. energy: -0.800 local terms energy: -116.233561 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -296.192462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.192462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.806720 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -85.881 Base-Backbone interact. energy: -0.195 local terms energy: -102.414509 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -477.367255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.367255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704522 (E_RNA) where: Base-Base interactions energy: -330.478 where: short stacking energy: -138.759 Base-Backbone interact. energy: 2.312 local terms energy: -149.539359 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -455.598383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.598383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.175949 (E_RNA) where: Base-Base interactions energy: -315.652 where: short stacking energy: -127.960 Base-Backbone interact. energy: 0.542 local terms energy: -141.066071 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.075 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -416.143574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.143574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.387388 (E_RNA) where: Base-Base interactions energy: -284.651 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.397 local terms energy: -131.339592 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -21.131 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -426.015671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.015671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.679749 (E_RNA) where: Base-Base interactions energy: -299.865 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.800 local terms energy: -135.014211 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -397.777934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.777934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.208083 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -129.646 Base-Backbone interact. energy: 0.520 local terms energy: -138.947541 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 8.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -338.077860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.077860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.757278 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -97.555 Base-Backbone interact. energy: -1.409 local terms energy: -116.034643 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 4.679 (S_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: 378 Temperature: 1.200000 Total energy: -333.286236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.679631 (E_RNA) where: Base-Base interactions energy: -216.655 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.336 local terms energy: -121.688506 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -334.332874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.332874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.300664 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -102.295 Base-Backbone interact. energy: 0.063 local terms energy: -103.592272 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -315.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.183468 (E_RNA) where: Base-Base interactions energy: -212.102 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.988 local terms energy: -107.093119 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -293.671129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.671129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.053477 (E_RNA) where: Base-Base interactions energy: -189.792 where: short stacking energy: -84.143 Base-Backbone interact. energy: -0.483 local terms energy: -105.778050 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 2.382 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -486.257905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.257905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.440133 (E_RNA) where: Base-Base interactions energy: -340.790 where: short stacking energy: -141.996 Base-Backbone interact. energy: -1.188 local terms energy: -144.462324 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -31.088 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -475.464927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.705704 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -139.767 Base-Backbone interact. energy: 0.506 local terms energy: -144.535273 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -406.355046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.355046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.223860 (E_RNA) where: Base-Base interactions energy: -288.778 where: short stacking energy: -111.291 Base-Backbone interact. energy: 0.367 local terms energy: -119.813105 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -411.268364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.268364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.176423 (E_RNA) where: Base-Base interactions energy: -284.281 where: short stacking energy: -107.456 Base-Backbone interact. energy: -1.453 local terms energy: -131.442072 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -382.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.499555 (E_RNA) where: Base-Base interactions energy: -282.885 where: short stacking energy: -115.755 Base-Backbone interact. energy: 3.881 local terms energy: -110.495014 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 7.221 (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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -356.047667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.047667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.919365 (E_RNA) where: Base-Base interactions energy: -241.171 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.428 local terms energy: -115.320784 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -318.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.722983 (E_RNA) where: Base-Base interactions energy: -213.461 where: short stacking energy: -94.315 Base-Backbone interact. energy: 0.486 local terms energy: -106.747892 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 1.215 (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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -296.769348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.769348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.475494 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -90.125 Base-Backbone interact. energy: 4.943 local terms energy: -101.981987 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -306.968697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.968697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.604321 (E_RNA) where: Base-Base interactions energy: -197.490 where: short stacking energy: -93.085 Base-Backbone interact. energy: 2.977 local terms energy: -117.090931 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -291.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.896761 (E_RNA) where: Base-Base interactions energy: -182.573 where: short stacking energy: -76.552 Base-Backbone interact. energy: -0.901 local terms energy: -116.423463 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 8.191 (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: 380 Temperature: 0.900000 Total energy: -491.280180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.280180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.500700 (E_RNA) where: Base-Base interactions energy: -342.927 where: short stacking energy: -147.389 Base-Backbone interact. energy: 0.826 local terms energy: -149.400265 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -489.265717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545930 (E_RNA) where: Base-Base interactions energy: -347.688 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.610 local terms energy: -141.248235 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -32.357 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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -449.187334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.187334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.696474 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -116.411 Base-Backbone interact. energy: -1.478 local terms energy: -133.329484 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -24.740 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -395.639320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.639320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.764432 (E_RNA) where: Base-Base interactions energy: -282.087 where: short stacking energy: -116.454 Base-Backbone interact. energy: -1.561 local terms energy: -114.116210 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 2.125 (S_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: -356.426996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511298 (E_RNA) where: Base-Base interactions energy: -244.448 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.309 local terms energy: -119.754701 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 8.084 (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: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -391.586923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.841092 (E_RNA) where: Base-Base interactions energy: -271.405 where: short stacking energy: -119.074 Base-Backbone interact. energy: 0.513 local terms energy: -127.948308 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 7.254 (S_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: 380 Temperature: 1.200000 Total energy: -339.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940737 (E_RNA) where: Base-Base interactions energy: -232.265 where: short stacking energy: -86.641 Base-Backbone interact. energy: 0.602 local terms energy: -108.278377 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -15.263 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: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -325.251153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.729796 (E_RNA) where: Base-Base interactions energy: -209.948 where: short stacking energy: -95.574 Base-Backbone interact. energy: -0.452 local terms energy: -115.329060 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -20.974 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -301.467229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.467229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.838980 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -79.458 Base-Backbone interact. energy: 1.440 local terms energy: -109.636611 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 7.372 (S_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: 380 Temperature: 1.350000 Total energy: -292.740943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.740943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.781984 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -94.911 Base-Backbone interact. energy: -1.640 local terms energy: -106.711459 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -480.021132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.021132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.352894 (E_RNA) where: Base-Base interactions energy: -339.104 where: short stacking energy: -149.401 Base-Backbone interact. energy: 1.443 local terms energy: -142.691761 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -36.844 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: 381 Temperature: 0.950000 Total energy: -472.818005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.818005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.161154 (E_RNA) where: Base-Base interactions energy: -338.663 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.874 local terms energy: -133.624347 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.748 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: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -433.793614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.793614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.005519 (E_RNA) where: Base-Base interactions energy: -310.306 where: short stacking energy: -109.718 Base-Backbone interact. energy: -1.596 local terms energy: -122.103310 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -381.464191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.464191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005696 (E_RNA) where: Base-Base interactions energy: -262.342 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.207 local terms energy: -124.456284 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -401.196809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.196809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.302261 (E_RNA) where: Base-Base interactions energy: -284.460 where: short stacking energy: -118.879 Base-Backbone interact. energy: 2.536 local terms energy: -127.378583 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -351.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.674942 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -85.627 Base-Backbone interact. energy: -1.587 local terms energy: -120.845643 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -351.928477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.928477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.278295 (E_RNA) where: Base-Base interactions energy: -243.218 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.810 local terms energy: -111.250493 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -324.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641492 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -97.697 Base-Backbone interact. energy: 3.341 local terms energy: -101.183025 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -10.475 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -317.124565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.124565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897192 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -88.009 Base-Backbone interact. energy: -1.886 local terms energy: -102.515127 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -279.398575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.398575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.835206 (E_RNA) where: Base-Base interactions energy: -184.667 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.675 local terms energy: -96.493090 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -488.406744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.406744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.903164 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -137.129 Base-Backbone interact. energy: 1.602 local terms energy: -147.835882 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -35.947 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: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -474.752979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.752979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.000867 (E_RNA) where: Base-Base interactions energy: -332.352 where: short stacking energy: -141.075 Base-Backbone interact. energy: -1.158 local terms energy: -141.490112 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -433.493125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.493125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.605865 (E_RNA) where: Base-Base interactions energy: -298.296 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.394 local terms energy: -134.915195 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -378.405177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.405177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.756798 (E_RNA) where: Base-Base interactions energy: -249.374 where: short stacking energy: -113.961 Base-Backbone interact. energy: 0.344 local terms energy: -135.727030 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 6.352 (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: 382 Temperature: 1.100000 Total energy: -385.545795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.545795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546487 (E_RNA) where: Base-Base interactions energy: -262.393 where: short stacking energy: -116.142 Base-Backbone interact. energy: -1.834 local terms energy: -125.319441 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -23.546 Dist. restrs. and SS energy: 4.001 (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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -373.891179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.891179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.530667 (E_RNA) where: Base-Base interactions energy: -237.207 where: short stacking energy: -105.136 Base-Backbone interact. energy: 0.094 local terms energy: -141.417256 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. 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: -356.732180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.086738 (E_RNA) where: Base-Base interactions energy: -226.865 where: short stacking energy: -94.825 Base-Backbone interact. energy: 0.004 local terms energy: -130.225383 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -19.940 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: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -326.901695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.901695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.969301 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.379 local terms energy: -124.429205 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 6.068 (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: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -308.551195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.551195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047622 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.764 local terms energy: -108.487519 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -281.193491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.193491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.699099 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -63.243 Base-Backbone interact. energy: -0.281 local terms energy: -103.804831 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -12.265 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -472.936442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.150278 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.664 local terms energy: -151.444554 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -469.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.237893 (E_RNA) where: Base-Base interactions energy: -321.027 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.177 local terms energy: -148.034175 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -421.114320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.114320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.229592 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -113.430 Base-Backbone interact. energy: -0.597 local terms energy: -126.091311 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -23.273 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: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -396.908928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.258833 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.930 local terms energy: -134.158019 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 8.350 (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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -373.148714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.148714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.162999 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -103.125 Base-Backbone interact. energy: -1.658 local terms energy: -120.838688 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -396.137524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.137524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.585108 (E_RNA) where: Base-Base interactions energy: -279.346 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.477 local terms energy: -124.762163 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -30.024 Dist. restrs. and SS energy: 8.448 (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: 383 Temperature: 1.200000 Total energy: -344.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.536024 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -98.084 Base-Backbone interact. energy: 0.820 local terms energy: -128.777317 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -337.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.908195 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.130 local terms energy: -110.592002 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -294.936634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.936634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.789320 (E_RNA) where: Base-Base interactions energy: -195.834 where: short stacking energy: -85.659 Base-Backbone interact. energy: 0.601 local terms energy: -102.555761 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -281.752746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.752746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.005391 (E_RNA) where: Base-Base interactions energy: -190.925 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.449 local terms energy: -90.630651 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -15.907 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: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -473.829391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.829391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.163966 (E_RNA) where: Base-Base interactions energy: -326.365 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.359 local terms energy: -147.439794 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -30.323 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -469.015904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.015904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.164846 (E_RNA) where: Base-Base interactions energy: -328.882 where: short stacking energy: -126.976 Base-Backbone interact. energy: -0.597 local terms energy: -139.685414 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -30.825 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -415.895577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.895577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591702 (E_RNA) where: Base-Base interactions energy: -279.720 where: short stacking energy: -117.620 Base-Backbone interact. energy: -2.388 local terms energy: -134.483466 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -410.802251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.802251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.378172 (E_RNA) where: Base-Base interactions energy: -275.282 where: short stacking energy: -121.673 Base-Backbone interact. energy: 0.855 local terms energy: -141.951225 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -375.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.615301 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -118.064 Base-Backbone interact. energy: 0.491 local terms energy: -126.802983 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -364.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677519 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -115.792 Base-Backbone interact. energy: -2.724 local terms energy: -115.989546 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 5.011 (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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -339.834458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.834458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.564873 (E_RNA) where: Base-Base interactions energy: -221.399 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.879 local terms energy: -122.286434 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -335.625905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.625905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.718349 (E_RNA) where: Base-Base interactions energy: -231.101 where: short stacking energy: -99.492 Base-Backbone interact. energy: -0.281 local terms energy: -105.336323 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -297.962088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.962088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.490190 (E_RNA) where: Base-Base interactions energy: -204.625 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.698 local terms energy: -98.167796 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -290.244422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.244422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.736032 (E_RNA) where: Base-Base interactions energy: -207.498 where: short stacking energy: -81.590 Base-Backbone interact. energy: 6.060 local terms energy: -89.298194 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.304 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -490.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.827269 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -137.512 Base-Backbone interact. energy: -0.421 local terms energy: -154.217224 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.017 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: 385 Temperature: 0.950000 Total energy: -476.078427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.078427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.185581 (E_RNA) where: Base-Base interactions energy: -340.659 where: short stacking energy: -140.717 Base-Backbone interact. energy: -2.415 local terms energy: -133.111508 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -433.376276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.376276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.892144 (E_RNA) where: Base-Base interactions energy: -288.829 where: short stacking energy: -131.517 Base-Backbone interact. energy: 0.095 local terms energy: -145.158128 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -391.766818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.766818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.437833 (E_RNA) where: Base-Base interactions energy: -265.251 where: short stacking energy: -117.361 Base-Backbone interact. energy: -1.354 local terms energy: -132.832837 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -377.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838432 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -129.836 Base-Backbone interact. energy: -2.007 local terms energy: -131.488374 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 11.102 (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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -367.073579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.073579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.716919 (E_RNA) where: Base-Base interactions energy: -249.166 where: short stacking energy: -107.435 Base-Backbone interact. energy: -1.219 local terms energy: -124.331380 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -318.563300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.563300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.153534 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -87.245 Base-Backbone interact. energy: -0.726 local terms energy: -110.316147 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 7.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -300.900673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.900673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.843556 (E_RNA) where: Base-Base interactions energy: -188.392 where: short stacking energy: -87.517 Base-Backbone interact. energy: 4.373 local terms energy: -117.823931 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -322.884489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.884489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231159 (E_RNA) where: Base-Base interactions energy: -221.225 where: short stacking energy: -88.754 Base-Backbone interact. energy: 1.890 local terms energy: -111.896167 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 8.347 (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: 385 Temperature: 1.350000 Total energy: -304.804256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114849 (E_RNA) where: Base-Base interactions energy: -197.545 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.059 local terms energy: -107.510491 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -13.700 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: 386 Temperature: 0.900000 Total energy: -494.704626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.704626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.927748 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.220 local terms energy: -152.211347 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -33.438 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -473.241297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.387972 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.838 local terms energy: -130.651522 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -33.122 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -411.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.225398 (E_RNA) where: Base-Base interactions energy: -277.398 where: short stacking energy: -133.520 Base-Backbone interact. energy: 1.554 local terms energy: -144.381809 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -411.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.771561 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -122.555 Base-Backbone interact. energy: -2.127 local terms energy: -128.428607 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -373.477647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598362 (E_RNA) where: Base-Base interactions energy: -242.774 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.592 local terms energy: -135.231866 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 5.121 (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: 386 Temperature: 1.150000 Total energy: -328.471799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.471799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.859558 (E_RNA) where: Base-Base interactions energy: -224.929 where: short stacking energy: -93.938 Base-Backbone interact. energy: 1.868 local terms energy: -112.799174 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -326.192265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.192265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518322 (E_RNA) where: Base-Base interactions energy: -221.623 where: short stacking energy: -95.376 Base-Backbone interact. energy: -0.046 local terms energy: -104.850028 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -21.580 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -316.436831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.436831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.797440 (E_RNA) where: Base-Base interactions energy: -214.953 where: short stacking energy: -96.280 Base-Backbone interact. energy: -0.450 local terms energy: -104.394655 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -311.267288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.267288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.434524 (E_RNA) where: Base-Base interactions energy: -209.957 where: short stacking energy: -83.830 Base-Backbone interact. energy: 1.698 local terms energy: -103.174895 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -17.425 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: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -310.102575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.102575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161860 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -84.578 Base-Backbone interact. energy: -1.659 local terms energy: -113.972673 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 9.059 (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: 387 Temperature: 0.900000 Total energy: -476.953150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.573823 (E_RNA) where: Base-Base interactions energy: -334.891 where: short stacking energy: -135.189 Base-Backbone interact. energy: 0.095 local terms energy: -142.778276 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -467.759183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.002630 (E_RNA) where: Base-Base interactions energy: -331.813 where: short stacking energy: -122.256 Base-Backbone interact. energy: -1.092 local terms energy: -135.097839 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -401.740096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.740096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.913942 (E_RNA) where: Base-Base interactions energy: -275.805 where: short stacking energy: -104.999 Base-Backbone interact. energy: -1.523 local terms energy: -127.586310 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 3.174 (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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -415.385511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.385511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.097265 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.534 local terms energy: -128.829803 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -378.125316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543978 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.370 local terms energy: -124.488792 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -28.659 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -347.320673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.716501 (E_RNA) where: Base-Base interactions energy: -233.239 where: short stacking energy: -102.426 Base-Backbone interact. energy: -1.062 local terms energy: -114.415947 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -364.644636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.387378 (E_RNA) where: Base-Base interactions energy: -240.457 where: short stacking energy: -98.614 Base-Backbone interact. energy: -0.602 local terms energy: -130.328296 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -23.589 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -334.148106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.148106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.930223 (E_RNA) where: Base-Base interactions energy: -231.753 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.315 local terms energy: -102.862083 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -20.111 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -315.427608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.427608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.823619 (E_RNA) where: Base-Base interactions energy: -219.468 where: short stacking energy: -96.486 Base-Backbone interact. energy: -0.398 local terms energy: -102.958349 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -298.439537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.439537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206260 (E_RNA) where: Base-Base interactions energy: -200.645 where: short stacking energy: -82.037 Base-Backbone interact. energy: -1.269 local terms energy: -105.292706 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -491.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429357 (E_RNA) where: Base-Base interactions energy: -342.177 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.057 local terms energy: -150.195112 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -35.594 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -481.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.654697 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -126.047 Base-Backbone interact. energy: 0.362 local terms energy: -146.245929 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -28.994 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -393.177984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.177984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.095269 (E_RNA) where: Base-Base interactions energy: -251.869 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.619 local terms energy: -144.606467 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -393.144898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768266 (E_RNA) where: Base-Base interactions energy: -280.153 where: short stacking energy: -119.207 Base-Backbone interact. energy: 0.550 local terms energy: -116.164811 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 2.623 (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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -380.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.539889 (E_RNA) where: Base-Base interactions energy: -252.841 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.724 local terms energy: -132.974308 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 6.196 (S_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: 388 Temperature: 1.150000 Total energy: -337.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.892600 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -90.791 Base-Backbone interact. energy: -1.544 local terms energy: -119.194308 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -23.643 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -346.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064736 (E_RNA) where: Base-Base interactions energy: -233.337 where: short stacking energy: -105.517 Base-Backbone interact. energy: 0.224 local terms energy: -114.951430 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 1.561 (S_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: 388 Temperature: 1.250000 Total energy: -350.726161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.726161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.611146 (E_RNA) where: Base-Base interactions energy: -228.658 where: short stacking energy: -101.015 Base-Backbone interact. energy: 0.328 local terms energy: -123.280907 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -312.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542467 (E_RNA) where: Base-Base interactions energy: -204.999 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.028 local terms energy: -112.515232 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -304.531073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.531073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.715445 (E_RNA) where: Base-Base interactions energy: -196.633 where: short stacking energy: -94.221 Base-Backbone interact. energy: -1.021 local terms energy: -112.062053 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -474.544668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.544668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793402 (E_RNA) where: Base-Base interactions energy: -335.860 where: short stacking energy: -129.830 Base-Backbone interact. energy: -0.194 local terms energy: -138.739353 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.654 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: 389 Temperature: 0.950000 Total energy: -480.889365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.889365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.263607 (E_RNA) where: Base-Base interactions energy: -331.973 where: short stacking energy: -137.313 Base-Backbone interact. energy: 0.928 local terms energy: -150.217878 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -33.061 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -404.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.987125 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -116.694 Base-Backbone interact. energy: 0.320 local terms energy: -148.306146 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -433.445377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.445377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022570 (E_RNA) where: Base-Base interactions energy: -301.080 where: short stacking energy: -118.385 Base-Backbone interact. energy: 0.818 local terms energy: -135.760611 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -369.626613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.626613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.907389 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -105.211 Base-Backbone interact. energy: -0.438 local terms energy: -126.316225 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -342.264212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.264212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.193108 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.504 local terms energy: -120.488547 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -322.368759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.368759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062101 (E_RNA) where: Base-Base interactions energy: -207.120 where: short stacking energy: -89.117 Base-Backbone interact. energy: -1.226 local terms energy: -114.715919 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -330.042590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.530126 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.258 local terms energy: -104.641461 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -297.652880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.652880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379521 (E_RNA) where: Base-Base interactions energy: -187.875 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.605 local terms energy: -115.900385 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 6.727 (S_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: 389 Temperature: 1.350000 Total energy: -292.272645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.272645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.268560 (E_RNA) where: Base-Base interactions energy: -192.565 where: short stacking energy: -73.179 Base-Backbone interact. energy: -1.659 local terms energy: -102.044279 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -499.361331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.301511 (E_RNA) where: Base-Base interactions energy: -350.622 where: short stacking energy: -143.159 Base-Backbone interact. energy: 1.428 local terms energy: -151.107489 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -477.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.335156 (E_RNA) where: Base-Base interactions energy: -336.161 where: short stacking energy: -136.846 Base-Backbone interact. energy: 1.923 local terms energy: -144.097311 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -33.975 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: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -417.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.199884 (E_RNA) where: Base-Base interactions energy: -287.072 where: short stacking energy: -123.086 Base-Backbone interact. energy: 0.572 local terms energy: -137.699453 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -417.878956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.878956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.207665 (E_RNA) where: Base-Base interactions energy: -293.861 where: short stacking energy: -116.522 Base-Backbone interact. energy: 2.661 local terms energy: -129.007429 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -388.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858582 (E_RNA) where: Base-Base interactions energy: -260.436 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.611 local terms energy: -130.811815 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 2.866 (S_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: 390 Temperature: 1.150000 Total energy: -362.158766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.238109 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.486 local terms energy: -115.372056 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -352.772041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.772041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.154848 (E_RNA) where: Base-Base interactions energy: -239.960 where: short stacking energy: -106.627 Base-Backbone interact. energy: 0.319 local terms energy: -113.514249 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -338.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.805852 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -101.019 Base-Backbone interact. energy: 2.369 local terms energy: -110.324247 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -25.450 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -277.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526749 (E_RNA) where: Base-Base interactions energy: -174.994 where: short stacking energy: -58.632 Base-Backbone interact. energy: 2.638 local terms energy: -111.170633 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 6.343 (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: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -305.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.879035 (E_RNA) where: Base-Base interactions energy: -199.866 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.723 local terms energy: -110.289810 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 5.825 (S_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: 391 Temperature: 0.900000 Total energy: -488.677049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.677049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.946652 (E_RNA) where: Base-Base interactions energy: -337.253 where: short stacking energy: -143.544 Base-Backbone interact. energy: 0.068 local terms energy: -151.761602 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -34.212 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -33.430 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: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -492.785486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.785486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.946989 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -135.033 Base-Backbone interact. energy: 0.117 local terms energy: -143.987189 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.760 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -427.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.974548 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -121.268 Base-Backbone interact. energy: 2.126 local terms energy: -134.930242 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -33.202 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: 391 Temperature: 1.050000 Total energy: -440.264305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.264305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.075678 (E_RNA) where: Base-Base interactions energy: -307.694 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.987 local terms energy: -134.394974 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -359.170775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.170775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.803174 (E_RNA) where: Base-Base interactions energy: -241.744 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.669 local terms energy: -121.389793 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -21.822 Dist. restrs. and SS energy: 4.632 (S_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: 391 Temperature: 1.150000 Total energy: -355.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.999505 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.815 local terms energy: -122.667928 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -351.430799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.430799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.328451 (E_RNA) where: Base-Base interactions energy: -231.021 where: short stacking energy: -100.220 Base-Backbone interact. energy: -2.537 local terms energy: -121.770487 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -332.178451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.178451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435393 (E_RNA) where: Base-Base interactions energy: -222.131 where: short stacking energy: -90.780 Base-Backbone interact. energy: 0.375 local terms energy: -111.679612 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -309.755154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.146174 (E_RNA) where: Base-Base interactions energy: -193.049 where: short stacking energy: -83.328 Base-Backbone interact. energy: -1.439 local terms energy: -119.657844 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 4.391 (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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -291.377809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.377809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.570741 (E_RNA) where: Base-Base interactions energy: -193.927 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.402 local terms energy: -105.241751 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -495.083081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.083081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.187113 (E_RNA) where: Base-Base interactions energy: -346.679 where: short stacking energy: -144.725 Base-Backbone interact. energy: -3.006 local terms energy: -145.501721 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -39.164 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: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -495.661367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.661367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.673962 (E_RNA) where: Base-Base interactions energy: -352.477 where: short stacking energy: -141.864 Base-Backbone interact. energy: 0.255 local terms energy: -143.452576 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -32.772 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -461.775994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.775994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.871357 (E_RNA) where: Base-Base interactions energy: -331.345 where: short stacking energy: -118.712 Base-Backbone interact. energy: 1.491 local terms energy: -133.017581 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -402.545079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.545079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.602532 (E_RNA) where: Base-Base interactions energy: -277.841 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.393 local terms energy: -130.368531 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 6.057 (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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -360.487589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.487589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338199 (E_RNA) where: Base-Base interactions energy: -244.110 where: short stacking energy: -103.080 Base-Backbone interact. energy: 0.945 local terms energy: -118.172791 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -341.554194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.015043 (E_RNA) where: Base-Base interactions energy: -236.411 where: short stacking energy: -108.814 Base-Backbone interact. energy: 0.921 local terms energy: -111.525288 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -355.052888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.328792 (E_RNA) where: Base-Base interactions energy: -243.541 where: short stacking energy: -99.419 Base-Backbone interact. energy: 1.319 local terms energy: -113.106198 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -12.796 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -330.698373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.698373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.550804 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.995 local terms energy: -106.936758 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -307.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.363148 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -80.148 Base-Backbone interact. energy: -1.309 local terms energy: -104.122405 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 4.694 (S_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: 392 Temperature: 1.350000 Total energy: -320.010879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.010879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.071149 (E_RNA) where: Base-Base interactions energy: -221.860 where: short stacking energy: -99.241 Base-Backbone interact. energy: 2.867 local terms energy: -107.077968 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 6.060 (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: 393 Temperature: 0.900000 Total energy: -491.015074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.015074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.776521 (E_RNA) where: Base-Base interactions energy: -334.350 where: short stacking energy: -138.429 Base-Backbone interact. energy: -3.026 local terms energy: -154.400509 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -455.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.391214 (E_RNA) where: Base-Base interactions energy: -313.769 where: short stacking energy: -119.149 Base-Backbone interact. energy: -1.090 local terms energy: -142.532187 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 2.384 (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: 393 Temperature: 1.000000 Total energy: -476.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.629079 (E_RNA) where: Base-Base interactions energy: -329.436 where: short stacking energy: -121.979 Base-Backbone interact. energy: -1.755 local terms energy: -145.438195 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -30.807 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -382.024500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616224 (E_RNA) where: Base-Base interactions energy: -262.013 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.231 local terms energy: -127.371945 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -372.818481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.818481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.009219 (E_RNA) where: Base-Base interactions energy: -244.498 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.517 local terms energy: -128.994078 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 1.191 (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: 393 Temperature: 1.150000 Total energy: -336.528222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.409538 (E_RNA) where: Base-Base interactions energy: -215.797 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.423 local terms energy: -127.189775 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -338.235158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.348988 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.096 local terms energy: -115.829888 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.912 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -311.649216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.979483 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -82.679 Base-Backbone interact. energy: -0.592 local terms energy: -105.549126 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -304.874160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.874160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246270 (E_RNA) where: Base-Base interactions energy: -193.004 where: short stacking energy: -81.243 Base-Backbone interact. energy: -1.035 local terms energy: -113.207472 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -14.655 Dist. restrs. and SS energy: 2.372 (S_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: 393 Temperature: 1.350000 Total energy: -298.791192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.791192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694922 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -99.140 Base-Backbone interact. energy: -2.609 local terms energy: -105.842515 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -478.936312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.936312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482845 (E_RNA) where: Base-Base interactions energy: -330.212 where: short stacking energy: -136.106 Base-Backbone interact. energy: 1.096 local terms energy: -150.366871 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.508 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: 394 Temperature: 0.950000 Total energy: -474.190647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.486570 (E_RNA) where: Base-Base interactions energy: -341.740 where: short stacking energy: -127.357 Base-Backbone interact. energy: -2.242 local terms energy: -132.503695 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 2.296 (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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -463.055464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.055464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.097235 (E_RNA) where: Base-Base interactions energy: -343.796 where: short stacking energy: -128.847 Base-Backbone interact. energy: 2.682 local terms energy: -122.982627 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -394.316693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.316693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.985592 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.573 local terms energy: -137.357587 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -392.232634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.232634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.844418 (E_RNA) where: Base-Base interactions energy: -280.830 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.703 local terms energy: -111.311416 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -369.537251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.000493 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -115.160 Base-Backbone interact. energy: 0.949 local terms energy: -138.534028 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -317.268056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.268056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.864494 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -96.695 Base-Backbone interact. energy: -0.027 local terms energy: -98.242385 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -308.927304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.927304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.041641 (E_RNA) where: Base-Base interactions energy: -209.296 where: short stacking energy: -82.242 Base-Backbone interact. energy: 0.126 local terms energy: -103.871992 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -336.867678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.867678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.243961 (E_RNA) where: Base-Base interactions energy: -218.829 where: short stacking energy: -97.853 Base-Backbone interact. energy: -0.721 local terms energy: -120.694039 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -295.467004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.467004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880195 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.303 local terms energy: -116.614593 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -475.622875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.622875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920038 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.501 local terms energy: -145.091033 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -33.719 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -471.907301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.851142 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -132.915 Base-Backbone interact. energy: 0.581 local terms energy: -148.126638 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -455.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.864265 (E_RNA) where: Base-Base interactions energy: -320.677 where: short stacking energy: -130.302 Base-Backbone interact. energy: -0.791 local terms energy: -134.396269 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -33.795 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -394.323649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.323649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.383598 (E_RNA) where: Base-Base interactions energy: -258.693 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.553 local terms energy: -140.137760 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -361.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.480708 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -96.158 Base-Backbone interact. energy: -1.546 local terms energy: -123.420735 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -372.953936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.953936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.863833 (E_RNA) where: Base-Base interactions energy: -247.041 where: short stacking energy: -110.426 Base-Backbone interact. energy: 0.130 local terms energy: -127.953676 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -341.220669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.220669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974410 (E_RNA) where: Base-Base interactions energy: -212.146 where: short stacking energy: -83.164 Base-Backbone interact. energy: -0.613 local terms energy: -137.215116 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -24.221 Dist. restrs. and SS energy: 8.754 (S_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: 395 Temperature: 1.250000 Total energy: -348.605671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.605671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362051 (E_RNA) where: Base-Base interactions energy: -243.718 where: short stacking energy: -107.265 Base-Backbone interact. energy: -0.616 local terms energy: -109.028261 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -24.418 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -302.357746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.733154 (E_RNA) where: Base-Base interactions energy: -196.593 where: short stacking energy: -81.426 Base-Backbone interact. energy: -0.479 local terms energy: -108.661295 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -293.979985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.979985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.795896 (E_RNA) where: Base-Base interactions energy: -191.051 where: short stacking energy: -79.466 Base-Backbone interact. energy: -1.177 local terms energy: -105.567970 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -484.109054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.109054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.342408 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -130.544 Base-Backbone interact. energy: -1.155 local terms energy: -143.958002 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.600 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -450.148082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.907549 (E_RNA) where: Base-Base interactions energy: -313.589 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.578 local terms energy: -137.740368 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -456.547636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.547636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.655330 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -114.913 Base-Backbone interact. energy: 0.057 local terms energy: -130.708872 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -28.550 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -388.105965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.105965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.830104 (E_RNA) where: Base-Base interactions energy: -245.707 where: short stacking energy: -115.749 Base-Backbone interact. energy: -2.516 local terms energy: -146.607017 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -375.937550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.749160 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.168 local terms energy: -123.267940 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -368.532216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.487991 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -100.471 Base-Backbone interact. energy: 3.594 local terms energy: -125.349327 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -337.221134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.221134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.213026 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -95.734 Base-Backbone interact. energy: -1.378 local terms energy: -115.432824 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -320.599154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.599154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.436230 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -87.247 Base-Backbone interact. energy: -1.377 local terms energy: -105.695436 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 6.837 (S_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: -322.753396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.753396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.954426 (E_RNA) where: Base-Base interactions energy: -209.055 where: short stacking energy: -89.208 Base-Backbone interact. energy: -0.681 local terms energy: -115.218904 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -288.614364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.614364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.920997 (E_RNA) where: Base-Base interactions energy: -184.478 where: short stacking energy: -80.750 Base-Backbone interact. energy: 1.765 local terms energy: -107.208105 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -468.778567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.778567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431375 (E_RNA) where: Base-Base interactions energy: -333.032 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.514 local terms energy: -135.885989 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -29.468 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -479.431451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.782519 (E_RNA) where: Base-Base interactions energy: -338.380 where: short stacking energy: -132.158 Base-Backbone interact. energy: 0.274 local terms energy: -141.676074 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.945 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: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -447.424900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.424900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.965447 (E_RNA) where: Base-Base interactions energy: -326.318 where: short stacking energy: -129.782 Base-Backbone interact. energy: 0.612 local terms energy: -123.259434 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -375.610343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049086 (E_RNA) where: Base-Base interactions energy: -240.681 where: short stacking energy: -115.898 Base-Backbone interact. energy: -1.433 local terms energy: -133.934693 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -31.596 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -374.272247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.272247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.903022 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.399 local terms energy: -132.786853 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -371.862924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.862924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063766 (E_RNA) where: Base-Base interactions energy: -239.253 where: short stacking energy: -92.491 Base-Backbone interact. energy: -0.309 local terms energy: -132.501636 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -22.902 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -348.519973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.519973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.084168 (E_RNA) where: Base-Base interactions energy: -231.866 where: short stacking energy: -107.188 Base-Backbone interact. energy: -0.300 local terms energy: -123.918050 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -302.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.179130 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -77.610 Base-Backbone interact. energy: -0.884 local terms energy: -106.539546 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -302.691140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.691140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.130384 (E_RNA) where: Base-Base interactions energy: -196.946 where: short stacking energy: -82.343 Base-Backbone interact. energy: 0.630 local terms energy: -111.814217 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -271.585291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.585291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517774 (E_RNA) where: Base-Base interactions energy: -173.508 where: short stacking energy: -60.134 Base-Backbone interact. energy: -1.380 local terms energy: -99.629945 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -8.158 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -486.314974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.567583 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.018 local terms energy: -125.072096 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -34.339 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -467.702232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.702232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871580 (E_RNA) where: Base-Base interactions energy: -324.202 where: short stacking energy: -122.414 Base-Backbone interact. energy: -1.091 local terms energy: -142.578802 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -451.928297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.928297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.227257 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.141 local terms energy: -130.034953 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -26.956 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -352.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.001890 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -113.380 Base-Backbone interact. energy: -2.063 local terms energy: -121.578225 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -30.721 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: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -386.663820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868912 (E_RNA) where: Base-Base interactions energy: -265.946 where: short stacking energy: -117.723 Base-Backbone interact. energy: -2.180 local terms energy: -123.742718 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 5.205 (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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -348.995653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.995653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.755516 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -108.813 Base-Backbone interact. energy: -0.599 local terms energy: -114.705289 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -333.993207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.993207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.235418 (E_RNA) where: Base-Base interactions energy: -213.315 where: short stacking energy: -100.165 Base-Backbone interact. energy: -1.143 local terms energy: -122.777317 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -323.658974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.658974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.623692 (E_RNA) where: Base-Base interactions energy: -215.636 where: short stacking energy: -83.280 Base-Backbone interact. energy: -1.489 local terms energy: -107.498459 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -326.073057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211321 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -88.679 Base-Backbone interact. energy: -1.349 local terms energy: -122.025243 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -291.738451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.738451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.797134 (E_RNA) where: Base-Base interactions energy: -203.685 where: short stacking energy: -86.462 Base-Backbone interact. energy: 0.459 local terms energy: -95.570873 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 7.059 (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: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -472.231797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.231797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.331999 (E_RNA) where: Base-Base interactions energy: -336.841 where: short stacking energy: -122.788 Base-Backbone interact. energy: 2.829 local terms energy: -138.319502 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -466.023381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.023381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203816 (E_RNA) where: Base-Base interactions energy: -327.105 where: short stacking energy: -122.678 Base-Backbone interact. energy: 0.480 local terms energy: -139.578492 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -29.930 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -463.098562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.098562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.357169 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.256 local terms energy: -133.564212 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -402.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301660 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -122.546 Base-Backbone interact. energy: -1.085 local terms energy: -137.561653 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -331.140056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.140056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.472164 (E_RNA) where: Base-Base interactions energy: -207.020 where: short stacking energy: -97.456 Base-Backbone interact. energy: 1.787 local terms energy: -126.238450 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -21.468 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -338.025679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.263020 (E_RNA) where: Base-Base interactions energy: -230.560 where: short stacking energy: -94.416 Base-Backbone interact. energy: 1.237 local terms energy: -120.940551 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -351.378739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.378739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.905661 (E_RNA) where: Base-Base interactions energy: -222.311 where: short stacking energy: -86.223 Base-Backbone interact. energy: -0.522 local terms energy: -129.072598 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -19.180 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -302.058978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.058978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.788278 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -87.039 Base-Backbone interact. energy: -1.575 local terms energy: -102.173004 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -321.222409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.222409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438833 (E_RNA) where: Base-Base interactions energy: -202.564 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.910 local terms energy: -123.964643 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -307.416424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.416424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.624633 (E_RNA) where: Base-Base interactions energy: -194.737 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.481 local terms energy: -114.406578 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -468.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.481821 (E_RNA) where: Base-Base interactions energy: -334.081 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.436 local terms energy: -137.964721 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 3.842 (S_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: -491.572408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.732706 (E_RNA) where: Base-Base interactions energy: -354.615 where: short stacking energy: -131.245 Base-Backbone interact. energy: -0.437 local terms energy: -136.681236 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -37.081 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -395.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.919846 (E_RNA) where: Base-Base interactions energy: -271.892 where: short stacking energy: -121.067 Base-Backbone interact. energy: 1.821 local terms energy: -130.848753 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -449.772297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.405473 (E_RNA) where: Base-Base interactions energy: -314.649 where: short stacking energy: -120.637 Base-Backbone interact. energy: 0.447 local terms energy: -136.203521 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -370.552477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.552477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421840 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -108.370 Base-Backbone interact. energy: 2.464 local terms energy: -141.360776 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -350.797181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.797181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.379039 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -100.621 Base-Backbone interact. energy: 2.463 local terms energy: -121.269674 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -21.209 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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -342.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.065604 (E_RNA) where: Base-Base interactions energy: -218.622 where: short stacking energy: -97.086 Base-Backbone interact. energy: 0.468 local terms energy: -124.911750 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -23.814 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: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -330.391691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.391691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.985088 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -93.846 Base-Backbone interact. energy: 1.992 local terms energy: -123.161108 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -23.531 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -303.542962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.542962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.170514 (E_RNA) where: Base-Base interactions energy: -201.724 where: short stacking energy: -92.067 Base-Backbone interact. energy: -1.060 local terms energy: -104.386557 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -288.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950744 (E_RNA) where: Base-Base interactions energy: -195.962 where: short stacking energy: -80.040 Base-Backbone interact. energy: -1.121 local terms energy: -97.867340 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -473.479354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.479354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.735924 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -136.516 Base-Backbone interact. energy: 1.564 local terms energy: -141.622930 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 4.257 (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: 401 Temperature: 0.950000 Total energy: -488.536257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.536257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734363 (E_RNA) where: Base-Base interactions energy: -330.464 where: short stacking energy: -136.981 Base-Backbone interact. energy: 3.459 local terms energy: -161.730002 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -35.867 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -414.682676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.682676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.712597 (E_RNA) where: Base-Base interactions energy: -278.446 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.481 local terms energy: -141.785214 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -460.347567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.347567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483508 (E_RNA) where: Base-Base interactions energy: -328.439 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.674 local terms energy: -131.370798 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.447 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -381.774035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.774035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651966 (E_RNA) where: Base-Base interactions energy: -268.102 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.645 local terms energy: -117.904546 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 4.878 (S_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: 401 Temperature: 1.150000 Total energy: -358.906231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.906231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.472480 (E_RNA) where: Base-Base interactions energy: -236.978 where: short stacking energy: -102.701 Base-Backbone interact. energy: 0.503 local terms energy: -122.996859 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -22.451 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -337.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.795068 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -105.875 Base-Backbone interact. energy: -2.312 local terms energy: -120.540374 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -334.396595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.332859 (E_RNA) where: Base-Base interactions energy: -220.872 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.607 local terms energy: -118.853647 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -22.950 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -319.144406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.144406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.797146 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -82.716 Base-Backbone interact. energy: 0.478 local terms energy: -120.536577 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -311.760531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.760531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.995086 (E_RNA) where: Base-Base interactions energy: -209.645 where: short stacking energy: -95.073 Base-Backbone interact. energy: 1.085 local terms energy: -108.435324 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -464.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.411010 (E_RNA) where: Base-Base interactions energy: -321.694 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.189 local terms energy: -143.527508 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -485.994017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.421864 (E_RNA) where: Base-Base interactions energy: -342.412 where: short stacking energy: -131.558 Base-Backbone interact. energy: -1.262 local terms energy: -142.748806 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -31.034 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -458.665420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.665420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.021072 (E_RNA) where: Base-Base interactions energy: -318.326 where: short stacking energy: -130.015 Base-Backbone interact. energy: -1.429 local terms energy: -139.266572 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -32.275 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -416.925096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.925096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.761485 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -133.765 Base-Backbone interact. energy: 2.635 local terms energy: -142.347116 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -401.409810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.003752 (E_RNA) where: Base-Base interactions energy: -268.391 where: short stacking energy: -108.665 Base-Backbone interact. energy: -1.714 local terms energy: -134.898773 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 3.594 (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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -360.786202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102316 (E_RNA) where: Base-Base interactions energy: -237.552 where: short stacking energy: -100.519 Base-Backbone interact. energy: 0.165 local terms energy: -126.715636 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -322.611000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.788677 (E_RNA) where: Base-Base interactions energy: -217.295 where: short stacking energy: -92.948 Base-Backbone interact. energy: -0.327 local terms energy: -105.167246 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -18.832 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -337.994888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.994888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.842855 (E_RNA) where: Base-Base interactions energy: -223.908 where: short stacking energy: -111.884 Base-Backbone interact. energy: -1.875 local terms energy: -122.059746 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 9.848 (S_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: 402 Temperature: 1.300000 Total energy: -327.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.624064 (E_RNA) where: Base-Base interactions energy: -224.699 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.980 local terms energy: -108.945520 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 6.695 (S_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: 402 Temperature: 1.350000 Total energy: -307.921570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.921570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.074890 (E_RNA) where: Base-Base interactions energy: -205.981 where: short stacking energy: -96.914 Base-Backbone interact. energy: 2.083 local terms energy: -110.176513 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -466.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.184928 (E_RNA) where: Base-Base interactions energy: -331.113 where: short stacking energy: -127.267 Base-Backbone interact. energy: 0.597 local terms energy: -140.668488 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -478.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.153492 (E_RNA) where: Base-Base interactions energy: -337.604 where: short stacking energy: -139.565 Base-Backbone interact. energy: 0.019 local terms energy: -140.569056 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.488 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: 403 Temperature: 1.000000 Total energy: -458.004471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293468 (E_RNA) where: Base-Base interactions energy: -315.408 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.794 local terms energy: -142.091332 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -28.763 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: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -389.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027121 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -114.101 Base-Backbone interact. energy: -1.804 local terms energy: -142.669141 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 5.115 (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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -370.745233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.963607 (E_RNA) where: Base-Base interactions energy: -234.966 where: short stacking energy: -107.215 Base-Backbone interact. energy: -1.398 local terms energy: -141.599948 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 7.218 (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: 403 Temperature: 1.150000 Total energy: -357.674886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.468617 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -96.748 Base-Backbone interact. energy: 2.790 local terms energy: -125.684864 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -23.084 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -357.260451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.260451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.192159 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.354 local terms energy: -123.932082 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -341.010431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.010431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.483962 (E_RNA) where: Base-Base interactions energy: -244.008 where: short stacking energy: -110.873 Base-Backbone interact. energy: -1.585 local terms energy: -102.890646 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -302.233092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.233092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.904529 (E_RNA) where: Base-Base interactions energy: -193.444 where: short stacking energy: -88.461 Base-Backbone interact. energy: -1.384 local terms energy: -119.076031 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -314.868624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.868624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.036831 (E_RNA) where: Base-Base interactions energy: -209.241 where: short stacking energy: -82.645 Base-Backbone interact. energy: -1.049 local terms energy: -109.746888 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -495.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257428 (E_RNA) where: Base-Base interactions energy: -345.554 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.356 local terms energy: -149.347683 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -34.703 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: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -458.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.186574 (E_RNA) where: Base-Base interactions energy: -334.052 where: short stacking energy: -131.255 Base-Backbone interact. energy: 4.830 local terms energy: -129.964964 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -31.915 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: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -481.286735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.286735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.806306 (E_RNA) where: Base-Base interactions energy: -336.176 where: short stacking energy: -123.281 Base-Backbone interact. energy: 2.829 local terms energy: -148.459763 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -29.513 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: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -397.671666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.671666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793942 (E_RNA) where: Base-Base interactions energy: -268.972 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.196 local terms energy: -133.625360 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 5.122 (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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -367.580984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.340896 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -98.003 Base-Backbone interact. energy: -0.891 local terms energy: -122.265071 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -366.281930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.281930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949259 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.393 local terms energy: -118.681669 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -337.999459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.999459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.375905 (E_RNA) where: Base-Base interactions energy: -232.412 where: short stacking energy: -98.160 Base-Backbone interact. energy: -1.177 local terms energy: -105.787355 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -333.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046335 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -90.039 Base-Backbone interact. energy: -0.551 local terms energy: -111.809637 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 3.090 (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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -324.752353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.752353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.187583 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -93.745 Base-Backbone interact. energy: 0.046 local terms energy: -101.745764 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -327.962043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.962043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.304972 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.607 local terms energy: -113.786957 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 3.343 (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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -504.362587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.362587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.496087 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -147.624 Base-Backbone interact. energy: 0.463 local terms energy: -149.920315 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -34.945 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -484.320062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.320062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.939383 (E_RNA) where: Base-Base interactions energy: -342.484 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.336 local terms energy: -142.119702 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -442.713091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.385944 (E_RNA) where: Base-Base interactions energy: -320.948 where: short stacking energy: -121.960 Base-Backbone interact. energy: 0.047 local terms energy: -124.484148 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -395.010058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.595474 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.487 local terms energy: -119.910501 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 4.585 (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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -377.330887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.330887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.057467 (E_RNA) where: Base-Base interactions energy: -251.327 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.337 local terms energy: -126.393612 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -355.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.913024 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.296 local terms energy: -130.649165 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -25.819 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -325.695373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.724896 (E_RNA) where: Base-Base interactions energy: -211.042 where: short stacking energy: -96.963 Base-Backbone interact. energy: 0.362 local terms energy: -123.045119 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 8.030 (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: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -334.363934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.649483 (E_RNA) where: Base-Base interactions energy: -225.083 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.087 local terms energy: -112.479788 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -322.310122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.310122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.320691 (E_RNA) where: Base-Base interactions energy: -210.269 where: short stacking energy: -91.756 Base-Backbone interact. energy: -0.586 local terms energy: -117.465528 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -307.628078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.628078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.781863 (E_RNA) where: Base-Base interactions energy: -213.657 where: short stacking energy: -103.546 Base-Backbone interact. energy: 0.149 local terms energy: -100.273334 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -484.992746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.992746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.359052 (E_RNA) where: Base-Base interactions energy: -343.733 where: short stacking energy: -133.995 Base-Backbone interact. energy: -2.493 local terms energy: -139.132441 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -490.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.878482 (E_RNA) where: Base-Base interactions energy: -351.624 where: short stacking energy: -142.062 Base-Backbone interact. energy: -1.269 local terms energy: -137.985149 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -30.642 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -446.964976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.964976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608332 (E_RNA) where: Base-Base interactions energy: -321.568 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.750 local terms energy: -127.289677 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -420.345722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.345722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.894172 (E_RNA) where: Base-Base interactions energy: -282.454 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.682 local terms energy: -142.758230 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -396.746273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.842063 (E_RNA) where: Base-Base interactions energy: -261.404 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.427 local terms energy: -136.011284 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 1.096 (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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -350.127995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.127995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.960752 (E_RNA) where: Base-Base interactions energy: -235.970 where: short stacking energy: -103.835 Base-Backbone interact. energy: 1.802 local terms energy: -122.793099 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -340.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022747 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.303 local terms energy: -121.937071 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -323.903134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.903134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.448723 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -96.284 Base-Backbone interact. energy: -0.597 local terms energy: -121.664441 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 7.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -315.581890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.581890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.162260 (E_RNA) where: Base-Base interactions energy: -206.851 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.911 local terms energy: -114.400169 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -300.399651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.399651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.811318 (E_RNA) where: Base-Base interactions energy: -201.500 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.050 local terms energy: -110.261293 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -477.716706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.716706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.366630 (E_RNA) where: Base-Base interactions energy: -336.921 where: short stacking energy: -118.095 Base-Backbone interact. energy: -1.015 local terms energy: -140.430356 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -470.745586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.745586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.992930 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -124.278 Base-Backbone interact. energy: 0.613 local terms energy: -146.143177 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -492.237751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529378 (E_RNA) where: Base-Base interactions energy: -353.447 where: short stacking energy: -131.312 Base-Backbone interact. energy: -0.783 local terms energy: -138.299181 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -31.238 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -411.406598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.406598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.493833 (E_RNA) where: Base-Base interactions energy: -278.705 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.067 local terms energy: -136.721714 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: 4.087 (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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -368.966718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.966718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.598730 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -95.000 Base-Backbone interact. energy: 0.943 local terms energy: -129.198624 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -20.719 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -363.818324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.818324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.027002 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.533 local terms energy: -124.514054 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 3.209 (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: 407 Temperature: 1.200000 Total energy: -334.455967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.455967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.625171 (E_RNA) where: Base-Base interactions energy: -215.476 where: short stacking energy: -97.079 Base-Backbone interact. energy: 0.835 local terms energy: -121.984847 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -344.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.992525 (E_RNA) where: Base-Base interactions energy: -230.476 where: short stacking energy: -96.470 Base-Backbone interact. energy: -0.401 local terms energy: -118.116109 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -335.982483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.982483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198455 (E_RNA) where: Base-Base interactions energy: -228.248 where: short stacking energy: -91.813 Base-Backbone interact. energy: -0.356 local terms energy: -114.594474 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 7.216 (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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -292.423133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.423133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.097456 (E_RNA) where: Base-Base interactions energy: -202.695 where: short stacking energy: -84.183 Base-Backbone interact. energy: -1.876 local terms energy: -91.527064 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -484.464264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.754543 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -128.655 Base-Backbone interact. energy: 3.211 local terms energy: -131.880271 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -454.119451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.119451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344999 (E_RNA) where: Base-Base interactions energy: -320.891 where: short stacking energy: -124.051 Base-Backbone interact. energy: 2.054 local terms energy: -137.508584 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -471.073385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.073385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312855 (E_RNA) where: Base-Base interactions energy: -330.505 where: short stacking energy: -116.323 Base-Backbone interact. energy: 0.060 local terms energy: -140.867373 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -405.290810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.290810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.195961 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -124.234 Base-Backbone interact. energy: -1.314 local terms energy: -140.881565 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -377.712896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.712896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405862 (E_RNA) where: Base-Base interactions energy: -249.721 where: short stacking energy: -109.227 Base-Backbone interact. energy: 0.049 local terms energy: -130.734040 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -31.075 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -338.204319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.204319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.033962 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -107.642 Base-Backbone interact. energy: -0.796 local terms energy: -107.034336 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -337.277936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.277936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.294941 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -109.175 Base-Backbone interact. energy: -1.616 local terms energy: -110.030599 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -339.277777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.277777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.293020 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.640 local terms energy: -114.361306 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 2.015 (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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -306.631848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.631848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.345179 (E_RNA) where: Base-Base interactions energy: -207.738 where: short stacking energy: -99.663 Base-Backbone interact. energy: -0.334 local terms energy: -99.273972 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -309.549426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.549426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.034584 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -87.158 Base-Backbone interact. energy: 0.014 local terms energy: -96.683802 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -492.190165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.190165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911285 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -151.213 Base-Backbone interact. energy: -1.480 local terms energy: -142.069717 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -487.299148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.299148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364411 (E_RNA) where: Base-Base interactions energy: -345.071 where: short stacking energy: -139.523 Base-Backbone interact. energy: 1.239 local terms energy: -143.531884 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -33.958 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: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -441.798973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.798973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.910019 (E_RNA) where: Base-Base interactions energy: -310.169 where: short stacking energy: -128.244 Base-Backbone interact. energy: -1.223 local terms energy: -133.518118 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 3.111 (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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -408.458921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.458921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.074448 (E_RNA) where: Base-Base interactions energy: -275.522 where: short stacking energy: -125.028 Base-Backbone interact. energy: -1.053 local terms energy: -133.499869 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -370.725033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.725033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171997 (E_RNA) where: Base-Base interactions energy: -249.379 where: short stacking energy: -105.423 Base-Backbone interact. energy: -0.531 local terms energy: -124.262013 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -361.734705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.734705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.526071 (E_RNA) where: Base-Base interactions energy: -226.944 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.225 local terms energy: -136.357120 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 1.791 (S_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: -331.091626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.091626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.528209 (E_RNA) where: Base-Base interactions energy: -214.786 where: short stacking energy: -95.334 Base-Backbone interact. energy: -0.803 local terms energy: -119.938487 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 4.437 (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: 409 Temperature: 1.250000 Total energy: -314.930695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.930695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.261720 (E_RNA) where: Base-Base interactions energy: -193.794 where: short stacking energy: -83.644 Base-Backbone interact. energy: 0.244 local terms energy: -128.711632 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -339.393863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.393863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.712489 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -101.131 Base-Backbone interact. energy: 2.572 local terms energy: -127.132442 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -24.318 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -291.852798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.852798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.858509 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -84.026 Base-Backbone interact. energy: -2.519 local terms energy: -96.770630 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -494.252933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555582 (E_RNA) where: Base-Base interactions energy: -341.763 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.091 local terms energy: -152.701990 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -35.467 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: 410 Temperature: 0.950000 Total energy: -484.932948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.356989 (E_RNA) where: Base-Base interactions energy: -345.132 where: short stacking energy: -143.399 Base-Backbone interact. energy: 1.318 local terms energy: -141.543020 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -406.239699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.239699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.097622 (E_RNA) where: Base-Base interactions energy: -285.545 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.524 local terms energy: -128.028426 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -28.970 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -436.048484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.048484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.022379 (E_RNA) where: Base-Base interactions energy: -319.635 where: short stacking energy: -125.684 Base-Backbone interact. energy: 0.126 local terms energy: -119.513583 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -357.420117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.420117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.484977 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.725 local terms energy: -128.689988 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 4.065 (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: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -365.112383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.112383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.419815 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -106.116 Base-Backbone interact. energy: 0.665 local terms energy: -123.135137 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 3.307 (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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -345.114179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.114179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667667 (E_RNA) where: Base-Base interactions energy: -219.588 where: short stacking energy: -90.864 Base-Backbone interact. energy: -0.357 local terms energy: -129.722768 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -315.390161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.390161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.357328 (E_RNA) where: Base-Base interactions energy: -197.013 where: short stacking energy: -78.624 Base-Backbone interact. energy: -0.849 local terms energy: -119.495003 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -304.865646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.865646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046790 (E_RNA) where: Base-Base interactions energy: -197.904 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.306 local terms energy: -111.836433 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -311.190283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.190283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.736906 (E_RNA) where: Base-Base interactions energy: -215.761 where: short stacking energy: -89.390 Base-Backbone interact. energy: 0.683 local terms energy: -100.659416 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -492.094112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.478277 (E_RNA) where: Base-Base interactions energy: -343.460 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.749 local terms energy: -148.269455 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -39.224 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: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -483.523503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.523503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.804339 (E_RNA) where: Base-Base interactions energy: -338.621 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.329 local terms energy: -145.512277 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -31.958 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -428.150796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.150796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.701254 (E_RNA) where: Base-Base interactions energy: -294.478 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.803 local terms energy: -138.420672 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -427.243261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.243261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.593517 (E_RNA) where: Base-Base interactions energy: -304.710 where: short stacking energy: -109.793 Base-Backbone interact. energy: 0.777 local terms energy: -125.661187 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 2.350 (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: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -358.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.278056 (E_RNA) where: Base-Base interactions energy: -240.846 where: short stacking energy: -110.245 Base-Backbone interact. energy: 6.767 local terms energy: -125.198997 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -353.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340625 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -100.572 Base-Backbone interact. energy: 1.251 local terms energy: -120.009128 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -338.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.282203 (E_RNA) where: Base-Base interactions energy: -221.471 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.909 local terms energy: -120.901811 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -320.847523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.847523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.379534 (E_RNA) where: Base-Base interactions energy: -216.725 where: short stacking energy: -89.924 Base-Backbone interact. energy: -1.177 local terms energy: -109.477966 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -304.463604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.463604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.515561 (E_RNA) where: Base-Base interactions energy: -190.820 where: short stacking energy: -76.086 Base-Backbone interact. energy: -1.942 local terms energy: -118.753619 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 7.052 (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: 411 Temperature: 1.350000 Total energy: -330.619253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.619253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.990759 (E_RNA) where: Base-Base interactions energy: -222.676 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.534 local terms energy: -116.781428 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -486.552856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.552856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777040 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -135.372 Base-Backbone interact. energy: -0.362 local terms energy: -142.533105 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -30.542 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: 412 Temperature: 0.950000 Total energy: -474.039099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.039099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723956 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -134.143 Base-Backbone interact. energy: -1.139 local terms energy: -147.493450 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -425.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.321905 (E_RNA) where: Base-Base interactions energy: -293.461 where: short stacking energy: -120.745 Base-Backbone interact. energy: 1.480 local terms energy: -136.340717 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -424.751988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.751988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.364987 (E_RNA) where: Base-Base interactions energy: -280.341 where: short stacking energy: -112.898 Base-Backbone interact. energy: -1.225 local terms energy: -143.798734 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -363.503370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.503370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.310733 (E_RNA) where: Base-Base interactions energy: -242.893 where: short stacking energy: -91.125 Base-Backbone interact. energy: -0.411 local terms energy: -124.006036 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -353.294243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.294243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.476423 (E_RNA) where: Base-Base interactions energy: -226.553 where: short stacking energy: -105.944 Base-Backbone interact. energy: 1.294 local terms energy: -129.217452 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -319.522539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.522539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.956296 (E_RNA) where: Base-Base interactions energy: -212.953 where: short stacking energy: -92.106 Base-Backbone interact. energy: 0.977 local terms energy: -107.981006 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -323.336171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.336171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536196 (E_RNA) where: Base-Base interactions energy: -219.676 where: short stacking energy: -91.438 Base-Backbone interact. energy: -2.360 local terms energy: -105.500191 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -310.694084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.694084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.115831 (E_RNA) where: Base-Base interactions energy: -202.585 where: short stacking energy: -93.560 Base-Backbone interact. energy: -0.395 local terms energy: -118.135761 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -291.455677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.455677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.443733 (E_RNA) where: Base-Base interactions energy: -205.922 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.509 local terms energy: -93.013050 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -487.931779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.931779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661495 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.957 local terms energy: -135.940151 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -31.862 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -476.781671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.781671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.455752 (E_RNA) where: Base-Base interactions energy: -331.250 where: short stacking energy: -129.539 Base-Backbone interact. energy: 0.369 local terms energy: -146.574556 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -33.505 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: 413 Temperature: 1.000000 Total energy: -446.880819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.880819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.299558 (E_RNA) where: Base-Base interactions energy: -319.659 where: short stacking energy: -111.557 Base-Backbone interact. energy: -1.095 local terms energy: -128.545395 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -417.813999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.414314 (E_RNA) where: Base-Base interactions energy: -281.880 where: short stacking energy: -125.110 Base-Backbone interact. energy: 1.321 local terms energy: -141.855467 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -400.806384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.806384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.267407 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -117.177 Base-Backbone interact. energy: -0.180 local terms energy: -130.358899 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -28.364 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: 413 Temperature: 1.150000 Total energy: -334.519672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106470 (E_RNA) where: Base-Base interactions energy: -212.136 where: short stacking energy: -94.406 Base-Backbone interact. energy: -1.528 local terms energy: -122.442745 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -352.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.343491 (E_RNA) where: Base-Base interactions energy: -235.433 where: short stacking energy: -98.277 Base-Backbone interact. energy: 0.793 local terms energy: -119.704446 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -325.464092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.464092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.051414 (E_RNA) where: Base-Base interactions energy: -207.729 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.994 local terms energy: -123.328599 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -313.227420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.227420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.239876 (E_RNA) where: Base-Base interactions energy: -205.389 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.508 local terms energy: -118.343107 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 11.012 (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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -296.860602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.860602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.628273 (E_RNA) where: Base-Base interactions energy: -198.114 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.547 local terms energy: -106.967254 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -489.245603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670205 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -131.929 Base-Backbone interact. energy: 0.323 local terms energy: -149.649634 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -30.607 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: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -475.737946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884488 (E_RNA) where: Base-Base interactions energy: -335.335 where: short stacking energy: -119.841 Base-Backbone interact. energy: 0.253 local terms energy: -140.803010 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -24.238 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: 414 Temperature: 1.000000 Total energy: -469.373550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.373550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.947065 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -130.083 Base-Backbone interact. energy: 5.498 local terms energy: -135.681271 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -408.350567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.350567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.706947 (E_RNA) where: Base-Base interactions energy: -284.010 where: short stacking energy: -120.958 Base-Backbone interact. energy: -1.157 local terms energy: -131.539749 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -394.547024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.547024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.807352 (E_RNA) where: Base-Base interactions energy: -275.118 where: short stacking energy: -96.749 Base-Backbone interact. energy: 4.665 local terms energy: -126.354494 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 2.260 (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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -327.659108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.659108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.911107 (E_RNA) where: Base-Base interactions energy: -211.058 where: short stacking energy: -87.511 Base-Backbone interact. energy: 0.466 local terms energy: -117.318460 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -354.032781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.032781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.489943 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.583 local terms energy: -118.819363 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -27.917 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -344.442318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.442318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.686513 (E_RNA) where: Base-Base interactions energy: -223.495 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.575 local terms energy: -121.617203 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -313.058030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.058030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.221984 (E_RNA) where: Base-Base interactions energy: -207.119 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.944 local terms energy: -107.159308 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -304.758312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.758312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.130067 (E_RNA) where: Base-Base interactions energy: -203.466 where: short stacking energy: -91.124 Base-Backbone interact. energy: -1.107 local terms energy: -108.556970 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -11.267 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -473.964924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.964924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.333073 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.952 local terms energy: -136.528741 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -28.940 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -473.095573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.095573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.657518 (E_RNA) where: Base-Base interactions energy: -327.185 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.845 local terms energy: -145.626976 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -460.501624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.501624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.916071 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -128.497 Base-Backbone interact. energy: -0.211 local terms energy: -133.163537 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -412.893861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.085664 (E_RNA) where: Base-Base interactions energy: -281.329 where: short stacking energy: -111.506 Base-Backbone interact. energy: 0.539 local terms energy: -132.295762 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -30.702 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -387.424749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.873347 (E_RNA) where: Base-Base interactions energy: -274.433 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.238 local terms energy: -118.202471 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -333.794627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.794627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.518540 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -93.120 Base-Backbone interact. energy: 2.054 local terms energy: -121.796012 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -322.894485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.179042 (E_RNA) where: Base-Base interactions energy: -205.630 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.789 local terms energy: -117.760559 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -303.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180259 (E_RNA) where: Base-Base interactions energy: -208.218 where: short stacking energy: -90.106 Base-Backbone interact. energy: -1.227 local terms energy: -100.735296 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 6.481 (S_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: -319.024352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.451099 (E_RNA) where: Base-Base interactions energy: -211.913 where: short stacking energy: -96.359 Base-Backbone interact. energy: -2.003 local terms energy: -110.535006 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -292.727958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.727958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.880017 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -86.252 Base-Backbone interact. energy: -0.215 local terms energy: -109.466705 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 12.152 (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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -478.516088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.516088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.722417 (E_RNA) where: Base-Base interactions energy: -336.318 where: short stacking energy: -131.736 Base-Backbone interact. energy: -1.271 local terms energy: -141.132941 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -34.708 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -472.260010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.260010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.245506 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -136.517 Base-Backbone interact. energy: -1.968 local terms energy: -145.053933 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -462.712525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.712525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.355437 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -135.132 Base-Backbone interact. energy: -0.028 local terms energy: -131.434362 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -419.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.323559 (E_RNA) where: Base-Base interactions energy: -276.605 where: short stacking energy: -130.152 Base-Backbone interact. energy: 0.545 local terms energy: -150.263204 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -413.580548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.580548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.925624 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -119.976 Base-Backbone interact. energy: 1.057 local terms energy: -135.390183 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 1.345 (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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -357.379047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.379047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995462 (E_RNA) where: Base-Base interactions energy: -232.529 where: short stacking energy: -99.035 Base-Backbone interact. energy: -0.561 local terms energy: -124.904729 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -21.251 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -331.183192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.183192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670552 (E_RNA) where: Base-Base interactions energy: -210.423 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.745 local terms energy: -122.502930 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -342.679269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974958 (E_RNA) where: Base-Base interactions energy: -220.587 where: short stacking energy: -90.557 Base-Backbone interact. energy: -0.353 local terms energy: -125.035088 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -304.304865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.304865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.948819 (E_RNA) where: Base-Base interactions energy: -208.153 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.844 local terms energy: -98.951639 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -309.220510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.220510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.979804 (E_RNA) where: Base-Base interactions energy: -204.580 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.845 local terms energy: -108.553956 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 4.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -503.281402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.281402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.612541 (E_RNA) where: Base-Base interactions energy: -349.059 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.501 local terms energy: -154.052470 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -471.479015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.479015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883691 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -133.485 Base-Backbone interact. energy: -0.234 local terms energy: -149.534069 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -34.144 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -450.783301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.783301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.530459 (E_RNA) where: Base-Base interactions energy: -322.442 where: short stacking energy: -132.333 Base-Backbone interact. energy: 0.843 local terms energy: -131.931244 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -416.884247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.884247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.351635 (E_RNA) where: Base-Base interactions energy: -280.000 where: short stacking energy: -117.160 Base-Backbone interact. energy: -1.314 local terms energy: -136.037701 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -32.645 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: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -403.250243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.250243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.301974 (E_RNA) where: Base-Base interactions energy: -283.477 where: short stacking energy: -113.504 Base-Backbone interact. energy: -1.863 local terms energy: -123.961304 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 6.052 (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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -385.474973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.474973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.595470 (E_RNA) where: Base-Base interactions energy: -267.883 where: short stacking energy: -103.460 Base-Backbone interact. energy: -2.727 local terms energy: -114.985416 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -27.313 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -339.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.333818 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.328 local terms energy: -119.853478 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -346.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184920 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -102.506 Base-Backbone interact. energy: -1.401 local terms energy: -110.891918 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -301.534447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.534447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.401788 (E_RNA) where: Base-Base interactions energy: -181.914 where: short stacking energy: -77.548 Base-Backbone interact. energy: 0.212 local terms energy: -121.699818 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -307.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.763149 (E_RNA) where: Base-Base interactions energy: -220.970 where: short stacking energy: -79.029 Base-Backbone interact. energy: 7.415 local terms energy: -96.208279 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 2.460 (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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -501.099214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.099214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.594321 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.759 local terms energy: -140.880439 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -469.666234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.058560 (E_RNA) where: Base-Base interactions energy: -326.837 where: short stacking energy: -122.153 Base-Backbone interact. energy: 0.725 local terms energy: -143.947362 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -33.469 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: 418 Temperature: 1.000000 Total energy: -464.575502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.575502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.189891 (E_RNA) where: Base-Base interactions energy: -329.378 where: short stacking energy: -120.512 Base-Backbone interact. energy: 0.642 local terms energy: -138.454025 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -426.444718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.444718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.820556 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -116.901 Base-Backbone interact. energy: -0.717 local terms energy: -130.775736 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -392.737565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.737565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.845113 (E_RNA) where: Base-Base interactions energy: -277.132 where: short stacking energy: -109.872 Base-Backbone interact. energy: -3.649 local terms energy: -116.064842 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 4.108 (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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -372.957579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.957579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.271418 (E_RNA) where: Base-Base interactions energy: -256.255 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.988 local terms energy: -116.028298 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -22.155 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -360.829539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.829539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.018097 (E_RNA) where: Base-Base interactions energy: -240.811 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.230 local terms energy: -125.977951 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -299.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627714 (E_RNA) where: Base-Base interactions energy: -191.891 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.504 local terms energy: -108.232472 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -14.005 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -304.290314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.290314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.214275 (E_RNA) where: Base-Base interactions energy: -200.135 where: short stacking energy: -70.788 Base-Backbone interact. energy: -2.558 local terms energy: -109.521686 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -292.484170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.484170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.174057 (E_RNA) where: Base-Base interactions energy: -191.786 where: short stacking energy: -77.419 Base-Backbone interact. energy: 3.482 local terms energy: -107.870783 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -496.839241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.839241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.373090 (E_RNA) where: Base-Base interactions energy: -352.076 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.407 local terms energy: -144.890113 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -37.323 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -463.770033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.770033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.418057 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -119.468 Base-Backbone interact. energy: -1.628 local terms energy: -140.663194 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -459.081198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.081198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.735676 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -115.700 Base-Backbone interact. energy: 2.825 local terms energy: -139.343517 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -420.396095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.396095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.970482 (E_RNA) where: Base-Base interactions energy: -286.739 where: short stacking energy: -112.101 Base-Backbone interact. energy: -0.555 local terms energy: -137.676625 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -370.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360164 (E_RNA) where: Base-Base interactions energy: -258.996 where: short stacking energy: -93.663 Base-Backbone interact. energy: -2.372 local terms energy: -114.992288 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -365.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050160 (E_RNA) where: Base-Base interactions energy: -248.745 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.631 local terms energy: -121.673743 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -347.068715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.068715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391942 (E_RNA) where: Base-Base interactions energy: -238.081 where: short stacking energy: -100.196 Base-Backbone interact. energy: -2.310 local terms energy: -111.000440 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 4.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -333.603373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951868 (E_RNA) where: Base-Base interactions energy: -222.284 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.607 local terms energy: -112.060759 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -329.426091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.426091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.178196 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.214 local terms energy: -122.570590 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -276.182152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.182152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.312931 (E_RNA) where: Base-Base interactions energy: -182.522 where: short stacking energy: -72.681 Base-Backbone interact. energy: -1.856 local terms energy: -93.934097 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -502.994856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.994856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.191043 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -139.559 Base-Backbone interact. energy: -1.939 local terms energy: -147.669330 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -456.103076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.103076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.079284 (E_RNA) where: Base-Base interactions energy: -317.676 where: short stacking energy: -125.705 Base-Backbone interact. energy: 0.382 local terms energy: -140.785061 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -457.792745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.792745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.116441 (E_RNA) where: Base-Base interactions energy: -319.705 where: short stacking energy: -119.796 Base-Backbone interact. energy: 1.848 local terms energy: -140.259170 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -421.387945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.387945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039161 (E_RNA) where: Base-Base interactions energy: -292.981 where: short stacking energy: -126.778 Base-Backbone interact. energy: -0.524 local terms energy: -132.533714 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 4.651 (S_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: 420 Temperature: 1.100000 Total energy: -365.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705686 (E_RNA) where: Base-Base interactions energy: -246.166 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.099 local terms energy: -124.440893 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -361.630164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.630164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.805257 (E_RNA) where: Base-Base interactions energy: -242.618 where: short stacking energy: -101.472 Base-Backbone interact. energy: 2.445 local terms energy: -123.632252 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -22.772 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -338.146298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.473068 (E_RNA) where: Base-Base interactions energy: -214.328 where: short stacking energy: -100.997 Base-Backbone interact. energy: -0.328 local terms energy: -131.817270 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -326.857028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.429740 (E_RNA) where: Base-Base interactions energy: -223.607 where: short stacking energy: -93.657 Base-Backbone interact. energy: 1.894 local terms energy: -111.717213 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -318.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.534021 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -88.578 Base-Backbone interact. energy: 6.402 local terms energy: -104.970790 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -295.376478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.376478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.905032 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.337 local terms energy: -97.479881 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.830 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -485.765018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.241486 (E_RNA) where: Base-Base interactions energy: -349.353 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.570 local terms energy: -136.318493 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -29.752 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: 421 Temperature: 0.950000 Total energy: -467.017493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.017493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.455037 (E_RNA) where: Base-Base interactions energy: -339.287 where: short stacking energy: -119.652 Base-Backbone interact. energy: 1.118 local terms energy: -131.286305 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -463.245360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.245360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.628730 (E_RNA) where: Base-Base interactions energy: -326.603 where: short stacking energy: -130.452 Base-Backbone interact. energy: 0.314 local terms energy: -137.339321 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -400.992462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.992462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.497144 (E_RNA) where: Base-Base interactions energy: -272.545 where: short stacking energy: -102.919 Base-Backbone interact. energy: -0.188 local terms energy: -132.764393 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -372.493931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.493931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.662472 (E_RNA) where: Base-Base interactions energy: -238.539 where: short stacking energy: -110.643 Base-Backbone interact. energy: 0.067 local terms energy: -137.190377 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 3.169 (S_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: 421 Temperature: 1.150000 Total energy: -331.465027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.465027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.140750 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -102.753 Base-Backbone interact. energy: 2.405 local terms energy: -108.534607 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -374.538925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.678114 (E_RNA) where: Base-Base interactions energy: -251.852 where: short stacking energy: -103.185 Base-Backbone interact. energy: 0.688 local terms energy: -129.513772 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 6.139 (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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -305.818344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.818344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.429035 (E_RNA) where: Base-Base interactions energy: -211.515 where: short stacking energy: -80.674 Base-Backbone interact. energy: 4.912 local terms energy: -99.826537 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -305.921406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.873962 (E_RNA) where: Base-Base interactions energy: -198.743 where: short stacking energy: -83.608 Base-Backbone interact. energy: 0.176 local terms energy: -109.306345 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 1.953 (S_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: 421 Temperature: 1.350000 Total energy: -305.243088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.243088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.719565 (E_RNA) where: Base-Base interactions energy: -203.959 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.561 local terms energy: -113.199453 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -500.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.306135 (E_RNA) where: Base-Base interactions energy: -362.243 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.502 local terms energy: -140.561224 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -490.430177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.708621 (E_RNA) where: Base-Base interactions energy: -346.711 where: short stacking energy: -136.946 Base-Backbone interact. energy: 1.424 local terms energy: -145.421918 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -33.819 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -451.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.111559 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -134.354 Base-Backbone interact. energy: -2.703 local terms energy: -133.407086 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -30.131 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -415.079816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.079816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.471428 (E_RNA) where: Base-Base interactions energy: -281.485 where: short stacking energy: -114.466 Base-Backbone interact. energy: -1.184 local terms energy: -139.802796 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -360.723237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.723237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.090232 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -109.408 Base-Backbone interact. energy: -1.558 local terms energy: -117.128754 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -340.595348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.595348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.626631 (E_RNA) where: Base-Base interactions energy: -235.915 where: short stacking energy: -99.181 Base-Backbone interact. energy: 2.232 local terms energy: -112.943644 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -342.166536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.166536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.835469 (E_RNA) where: Base-Base interactions energy: -237.867 where: short stacking energy: -87.835 Base-Backbone interact. energy: 0.932 local terms energy: -114.900608 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -309.815158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.815158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.464759 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.334 local terms energy: -103.938309 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -13.180 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -325.711257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.247274 (E_RNA) where: Base-Base interactions energy: -212.470 where: short stacking energy: -92.491 Base-Backbone interact. energy: -1.312 local terms energy: -116.465566 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -280.369339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.369339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.412636 (E_RNA) where: Base-Base interactions energy: -189.088 where: short stacking energy: -78.417 Base-Backbone interact. energy: 0.497 local terms energy: -96.821804 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -494.995797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.356748 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -127.718 Base-Backbone interact. energy: 2.135 local terms energy: -137.971990 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 2.361 (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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -474.429299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.429299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.520207 (E_RNA) where: Base-Base interactions energy: -337.838 where: short stacking energy: -132.809 Base-Backbone interact. energy: 1.170 local terms energy: -137.852822 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -37.469 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -445.417694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.417694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.776410 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -104.093 Base-Backbone interact. energy: -0.305 local terms energy: -123.699939 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -25.439 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -389.721095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.721095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.134142 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -117.924 Base-Backbone interact. energy: -0.271 local terms energy: -132.721558 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -404.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.578059 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -104.044 Base-Backbone interact. energy: -0.210 local terms energy: -122.068627 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 7.106 (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: 423 Temperature: 1.150000 Total energy: -349.146244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.146244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.301057 (E_RNA) where: Base-Base interactions energy: -237.553 where: short stacking energy: -110.037 Base-Backbone interact. energy: 0.222 local terms energy: -116.970446 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -357.581042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.645981 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -111.344 Base-Backbone interact. energy: 1.034 local terms energy: -108.541328 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 9.065 (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: 423 Temperature: 1.250000 Total energy: -334.715273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.715273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435611 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.632 local terms energy: -111.281648 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -314.408363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.408363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.383760 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.910 local terms energy: -101.807671 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -284.421041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.421041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.807318 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.878 local terms energy: -103.309462 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -502.686850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.686850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.094635 (E_RNA) where: Base-Base interactions energy: -363.151 where: short stacking energy: -135.693 Base-Backbone interact. energy: 0.116 local terms energy: -142.059844 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 2.408 (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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -471.991186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.991186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.229864 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -135.368 Base-Backbone interact. energy: 2.848 local terms energy: -141.358697 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -32.326 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -466.648451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.892563 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -131.485 Base-Backbone interact. energy: -1.833 local terms energy: -145.653271 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -37.232 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -382.855865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.855865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.133910 (E_RNA) where: Base-Base interactions energy: -264.916 where: short stacking energy: -104.250 Base-Backbone interact. energy: -2.937 local terms energy: -126.281005 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -402.847446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.672925 (E_RNA) where: Base-Base interactions energy: -278.086 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.707 local terms energy: -132.879517 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 8.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -337.525116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.525116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.378453 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -110.161 Base-Backbone interact. energy: -1.123 local terms energy: -115.612576 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -340.452236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.452236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.673465 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.015 local terms energy: -118.778069 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -342.488786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.730883 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -87.908 Base-Backbone interact. energy: -1.180 local terms energy: -121.472192 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -299.475800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.475800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.389846 (E_RNA) where: Base-Base interactions energy: -193.072 where: short stacking energy: -64.511 Base-Backbone interact. energy: -1.267 local terms energy: -106.051261 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -304.083086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.083086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.989646 (E_RNA) where: Base-Base interactions energy: -194.305 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.917 local terms energy: -110.768278 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -488.474648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.474648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548758 (E_RNA) where: Base-Base interactions energy: -352.388 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.434 local terms energy: -137.726105 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -467.219314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.219314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477469 (E_RNA) where: Base-Base interactions energy: -324.309 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.327 local terms energy: -142.841269 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -459.524049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.524049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.327293 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -118.635 Base-Backbone interact. energy: -2.442 local terms energy: -140.548310 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -403.540215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.216448 (E_RNA) where: Base-Base interactions energy: -285.248 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.594 local terms energy: -125.374500 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -367.340579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.340579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.189261 (E_RNA) where: Base-Base interactions energy: -242.634 where: short stacking energy: -105.966 Base-Backbone interact. energy: 0.371 local terms energy: -127.926793 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -365.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.347497 (E_RNA) where: Base-Base interactions energy: -244.524 where: short stacking energy: -118.664 Base-Backbone interact. energy: 1.025 local terms energy: -128.848980 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -313.849305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.849305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.178144 (E_RNA) where: Base-Base interactions energy: -207.406 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.691 local terms energy: -109.081350 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -320.682130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.189783 (E_RNA) where: Base-Base interactions energy: -214.717 where: short stacking energy: -84.718 Base-Backbone interact. energy: 0.108 local terms energy: -106.580840 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -307.124202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.124202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.925269 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.102 local terms energy: -113.059003 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 7.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -306.657505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.657505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.830453 (E_RNA) where: Base-Base interactions energy: -199.409 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.628 local terms energy: -107.794167 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -491.636856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.636856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955716 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -121.667 Base-Backbone interact. energy: -2.087 local terms energy: -134.137760 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 2.319 (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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -487.355293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.324532 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -130.032 Base-Backbone interact. energy: 2.950 local terms energy: -147.650249 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -451.893512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.893512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.222505 (E_RNA) where: Base-Base interactions energy: -310.692 where: short stacking energy: -115.302 Base-Backbone interact. energy: 0.425 local terms energy: -141.955903 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -432.536323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.536323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.579313 (E_RNA) where: Base-Base interactions energy: -299.681 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.848 local terms energy: -137.050242 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -367.928047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.928047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449221 (E_RNA) where: Base-Base interactions energy: -250.209 where: short stacking energy: -123.811 Base-Backbone interact. energy: 0.462 local terms energy: -128.702729 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 10.521 (S_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: 426 Temperature: 1.150000 Total energy: -352.189434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147543 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -117.218 Base-Backbone interact. energy: 1.277 local terms energy: -110.983157 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 8.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -351.858720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.858720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513621 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -113.996 Base-Backbone interact. energy: 0.581 local terms energy: -116.163017 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -25.609 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: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -305.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.571359 (E_RNA) where: Base-Base interactions energy: -199.778 where: short stacking energy: -78.041 Base-Backbone interact. energy: 2.003 local terms energy: -110.796460 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -317.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.430395 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -97.287 Base-Backbone interact. energy: 0.248 local terms energy: -113.704519 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 7.142 (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: 426 Temperature: 1.350000 Total energy: -303.092966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206351 (E_RNA) where: Base-Base interactions energy: -200.227 where: short stacking energy: -87.857 Base-Backbone interact. energy: -0.020 local terms energy: -106.959073 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -491.624864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149230 (E_RNA) where: Base-Base interactions energy: -351.546 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.380 local terms energy: -142.223816 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 2.524 (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: 427 Temperature: 0.950000 Total energy: -472.960073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.960073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170542 (E_RNA) where: Base-Base interactions energy: -320.029 where: short stacking energy: -138.578 Base-Backbone interact. energy: -3.723 local terms energy: -149.419167 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -36.566 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -467.662445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.137641 (E_RNA) where: Base-Base interactions energy: -325.500 where: short stacking energy: -140.452 Base-Backbone interact. energy: -1.545 local terms energy: -143.092586 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -383.436405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.235948 (E_RNA) where: Base-Base interactions energy: -255.090 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.750 local terms energy: -132.395517 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -413.978072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.978072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.957783 (E_RNA) where: Base-Base interactions energy: -279.812 where: short stacking energy: -123.811 Base-Backbone interact. energy: -0.745 local terms energy: -137.401178 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -352.503031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210743 (E_RNA) where: Base-Base interactions energy: -229.741 where: short stacking energy: -102.759 Base-Backbone interact. energy: -0.273 local terms energy: -130.196888 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -339.685098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.685098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151699 (E_RNA) where: Base-Base interactions energy: -207.969 where: short stacking energy: -94.800 Base-Backbone interact. energy: -3.139 local terms energy: -134.044083 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -314.538495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.592544 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.897 local terms energy: -102.523826 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 7.054 (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: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -335.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.834282 (E_RNA) where: Base-Base interactions energy: -240.518 where: short stacking energy: -112.155 Base-Backbone interact. energy: 4.729 local terms energy: -103.045415 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -299.649547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.649547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255578 (E_RNA) where: Base-Base interactions energy: -191.770 where: short stacking energy: -74.977 Base-Backbone interact. energy: -1.597 local terms energy: -109.887823 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -480.728931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.728931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747696 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -134.242 Base-Backbone interact. energy: -1.863 local terms energy: -151.624564 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -482.253753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.253753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.745136 (E_RNA) where: Base-Base interactions energy: -363.421 where: short stacking energy: -134.087 Base-Backbone interact. energy: 0.251 local terms energy: -121.574596 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -470.538924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.538924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573453 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -130.211 Base-Backbone interact. energy: 1.972 local terms energy: -137.082224 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 2.035 (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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -381.485354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.485354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231264 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -110.044 Base-Backbone interact. energy: -1.340 local terms energy: -130.854614 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -377.245372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561033 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -112.061 Base-Backbone interact. energy: -1.174 local terms energy: -123.261287 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 4.316 (S_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: 428 Temperature: 1.150000 Total energy: -401.435979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.435979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.475125 (E_RNA) where: Base-Base interactions energy: -272.731 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.587 local terms energy: -135.157405 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 7.039 (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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -345.313144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.313144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.207615 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -93.479 Base-Backbone interact. energy: -2.443 local terms energy: -121.255951 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -348.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.252413 (E_RNA) where: Base-Base interactions energy: -225.151 where: short stacking energy: -106.544 Base-Backbone interact. energy: -0.293 local terms energy: -128.807826 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -324.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369041 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -98.581 Base-Backbone interact. energy: -2.050 local terms energy: -115.392880 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 4.040 (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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -293.772980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.772980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.256591 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.946 local terms energy: -119.133418 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -499.653792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.653792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.726301 (E_RNA) where: Base-Base interactions energy: -360.826 where: short stacking energy: -144.119 Base-Backbone interact. energy: 4.683 local terms energy: -143.582912 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -487.528369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.528369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.881860 (E_RNA) where: Base-Base interactions energy: -360.811 where: short stacking energy: -130.531 Base-Backbone interact. energy: 0.189 local terms energy: -129.259794 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -469.333738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.333738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239892 (E_RNA) where: Base-Base interactions energy: -323.568 where: short stacking energy: -130.486 Base-Backbone interact. energy: -1.024 local terms energy: -147.648606 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -372.380332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.380332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.410624 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -106.287 Base-Backbone interact. energy: 5.855 local terms energy: -125.904156 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -361.401862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.451742 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -101.791 Base-Backbone interact. energy: -1.275 local terms energy: -132.415824 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -395.184510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.184510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.950950 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -125.958 Base-Backbone interact. energy: -2.704 local terms energy: -130.933767 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 8.766 (S_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: 429 Temperature: 1.200000 Total energy: -327.880080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.880080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.213999 (E_RNA) where: Base-Base interactions energy: -219.475 where: short stacking energy: -95.211 Base-Backbone interact. energy: -1.007 local terms energy: -111.731765 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -355.009772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.009772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919115 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -99.778 Base-Backbone interact. energy: -3.409 local terms energy: -106.669293 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -322.014339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.014339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.875360 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -88.540 Base-Backbone interact. energy: 0.177 local terms energy: -123.814119 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -305.190093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.190093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948584 (E_RNA) where: Base-Base interactions energy: -199.734 where: short stacking energy: -80.755 Base-Backbone interact. energy: 6.193 local terms energy: -113.407027 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 1.758 (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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -493.343644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.343644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175642 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.978 local terms energy: -144.421122 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -475.436332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.541646 (E_RNA) where: Base-Base interactions energy: -338.322 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.896 local terms energy: -138.323464 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 2.105 (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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -455.566461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.566461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.492170 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -128.463 Base-Backbone interact. energy: 1.288 local terms energy: -138.452400 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -386.009108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.009108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.380378 (E_RNA) where: Base-Base interactions energy: -265.221 where: short stacking energy: -120.782 Base-Backbone interact. energy: 0.077 local terms energy: -121.236582 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -407.306017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.306017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.182427 (E_RNA) where: Base-Base interactions energy: -278.971 where: short stacking energy: -116.662 Base-Backbone interact. energy: -1.266 local terms energy: -127.945523 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -360.796371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.796371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.831493 (E_RNA) where: Base-Base interactions energy: -247.888 where: short stacking energy: -99.682 Base-Backbone interact. energy: 0.929 local terms energy: -118.872879 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 5.035 (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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -355.768913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.768913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013904 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -103.265 Base-Backbone interact. energy: -0.859 local terms energy: -125.440289 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -333.051021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.051021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.364251 (E_RNA) where: Base-Base interactions energy: -225.712 where: short stacking energy: -104.912 Base-Backbone interact. energy: -1.334 local terms energy: -113.318918 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -296.797196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.797196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.718003 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.330 local terms energy: -101.006060 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -294.157967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.157967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.726093 (E_RNA) where: Base-Base interactions energy: -191.702 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.964 local terms energy: -105.059905 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -496.248460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.248460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650130 (E_RNA) where: Base-Base interactions energy: -346.974 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.350 local terms energy: -151.326210 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -488.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033284 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -129.039 Base-Backbone interact. energy: 1.578 local terms energy: -136.655816 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -452.992795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.992795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.874732 (E_RNA) where: Base-Base interactions energy: -314.179 where: short stacking energy: -128.027 Base-Backbone interact. energy: 1.089 local terms energy: -142.784850 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -418.250127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.250127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.598903 (E_RNA) where: Base-Base interactions energy: -276.811 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.780 local terms energy: -145.007922 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -372.821124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.821124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.636784 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -104.134 Base-Backbone interact. energy: -1.391 local terms energy: -119.781770 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -22.810 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -360.926893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.823321 (E_RNA) where: Base-Base interactions energy: -247.697 where: short stacking energy: -102.906 Base-Backbone interact. energy: 3.351 local terms energy: -119.478001 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -366.819848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.819848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.692865 (E_RNA) where: Base-Base interactions energy: -244.471 where: short stacking energy: -113.331 Base-Backbone interact. energy: 0.120 local terms energy: -131.341829 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -330.083046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.083046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329994 (E_RNA) where: Base-Base interactions energy: -223.858 where: short stacking energy: -91.203 Base-Backbone interact. energy: -0.608 local terms energy: -107.863523 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -300.747161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.747161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.961652 (E_RNA) where: Base-Base interactions energy: -201.343 where: short stacking energy: -85.327 Base-Backbone interact. energy: -1.324 local terms energy: -100.295029 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -309.931774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.931774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.156209 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -79.681 Base-Backbone interact. energy: -2.725 local terms energy: -112.198420 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -475.204624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.204624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.023187 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.490 local terms energy: -145.143455 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -474.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.548722 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -126.923 Base-Backbone interact. energy: 4.201 local terms energy: -147.378513 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 1.709 (S_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: 432 Temperature: 1.000000 Total energy: -442.498863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.498863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.682489 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -128.437 Base-Backbone interact. energy: -1.992 local terms energy: -136.669785 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 2.184 (S_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: 432 Temperature: 1.050000 Total energy: -413.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.414926 (E_RNA) where: Base-Base interactions energy: -274.245 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.207 local terms energy: -141.962777 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -376.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981782 (E_RNA) where: Base-Base interactions energy: -269.652 where: short stacking energy: -105.404 Base-Backbone interact. energy: -0.172 local terms energy: -107.157644 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -21.038 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -363.817159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.654445 (E_RNA) where: Base-Base interactions energy: -255.639 where: short stacking energy: -110.369 Base-Backbone interact. energy: 0.279 local terms energy: -114.294837 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -346.381135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.381135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.630493 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -102.450 Base-Backbone interact. energy: -2.467 local terms energy: -124.001215 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -336.919365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.919365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.131019 (E_RNA) where: Base-Base interactions energy: -227.752 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.341 local terms energy: -113.037573 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -308.790923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.790923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.371098 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -83.959 Base-Backbone interact. energy: 0.397 local terms energy: -104.326436 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -304.999997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.999997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.094886 (E_RNA) where: Base-Base interactions energy: -194.063 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.410 local terms energy: -112.621429 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -480.052493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.052493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.335622 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -121.988 Base-Backbone interact. energy: 0.297 local terms energy: -142.192949 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -484.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468301 (E_RNA) where: Base-Base interactions energy: -329.683 where: short stacking energy: -119.946 Base-Backbone interact. energy: -2.613 local terms energy: -154.172782 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -431.152776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.152776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077555 (E_RNA) where: Base-Base interactions energy: -298.476 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.864 local terms energy: -132.738032 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -426.298892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.298892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.003932 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -123.584 Base-Backbone interact. energy: 2.938 local terms energy: -136.446946 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -369.175970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.997008 (E_RNA) where: Base-Base interactions energy: -250.269 where: short stacking energy: -106.007 Base-Backbone interact. energy: -1.022 local terms energy: -118.706828 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -394.955251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.955251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.924944 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -119.057 Base-Backbone interact. energy: -1.476 local terms energy: -140.243335 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -334.787101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.787101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.300105 (E_RNA) where: Base-Base interactions energy: -217.880 where: short stacking energy: -98.616 Base-Backbone interact. energy: -0.927 local terms energy: -120.493306 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -337.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136771 (E_RNA) where: Base-Base interactions energy: -231.876 where: short stacking energy: -112.941 Base-Backbone interact. energy: -1.730 local terms energy: -108.530855 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 4.213 (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: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -332.223584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.657742 (E_RNA) where: Base-Base interactions energy: -217.463 where: short stacking energy: -97.823 Base-Backbone interact. energy: -1.359 local terms energy: -115.835930 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -288.056805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.409258 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -80.926 Base-Backbone interact. energy: -0.183 local terms energy: -106.144487 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -487.561345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.561345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208785 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -138.642 Base-Backbone interact. energy: 4.613 local terms energy: -139.777306 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -479.563321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.010017 (E_RNA) where: Base-Base interactions energy: -328.828 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.734 local terms energy: -152.447657 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 2.447 (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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -432.868486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.868486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.096710 (E_RNA) where: Base-Base interactions energy: -304.789 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.878 local terms energy: -132.429508 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -433.733248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.733248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.281382 (E_RNA) where: Base-Base interactions energy: -288.539 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.203 local terms energy: -147.539112 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -409.170836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.170836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.434622 (E_RNA) where: Base-Base interactions energy: -277.195 where: short stacking energy: -121.028 Base-Backbone interact. energy: 1.399 local terms energy: -133.638516 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -348.374020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.374020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.271634 (E_RNA) where: Base-Base interactions energy: -226.010 where: short stacking energy: -107.088 Base-Backbone interact. energy: -1.109 local terms energy: -122.151770 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -356.075893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.075893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.381304 (E_RNA) where: Base-Base interactions energy: -231.399 where: short stacking energy: -113.203 Base-Backbone interact. energy: 0.327 local terms energy: -126.309853 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -297.408738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.408738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.484560 (E_RNA) where: Base-Base interactions energy: -187.506 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.711 local terms energy: -113.267483 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -328.093476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.093476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.563002 (E_RNA) where: Base-Base interactions energy: -212.248 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.651 local terms energy: -120.664402 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -301.656697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.656697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582678 (E_RNA) where: Base-Base interactions energy: -199.540 where: short stacking energy: -83.853 Base-Backbone interact. energy: -0.908 local terms energy: -109.134928 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -488.695321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.215471 (E_RNA) where: Base-Base interactions energy: -349.296 where: short stacking energy: -139.814 Base-Backbone interact. energy: 1.585 local terms energy: -143.504604 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -470.048750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.048750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.701959 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -128.066 Base-Backbone interact. energy: 1.865 local terms energy: -138.124180 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 2.653 (S_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: 435 Temperature: 1.000000 Total energy: -439.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.426247 (E_RNA) where: Base-Base interactions energy: -295.786 where: short stacking energy: -126.412 Base-Backbone interact. energy: -1.670 local terms energy: -144.970105 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -430.120531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.781244 (E_RNA) where: Base-Base interactions energy: -292.399 where: short stacking energy: -127.684 Base-Backbone interact. energy: 0.812 local terms energy: -140.193809 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -381.123097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.123097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.736335 (E_RNA) where: Base-Base interactions energy: -257.306 where: short stacking energy: -91.182 Base-Backbone interact. energy: -0.589 local terms energy: -126.840807 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 3.613 (S_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: 435 Temperature: 1.150000 Total energy: -346.389289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.389289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.544450 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -106.189 Base-Backbone interact. energy: 2.845 local terms energy: -121.750562 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -331.135141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.135141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.131640 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -96.269 Base-Backbone interact. energy: -1.077 local terms energy: -116.154737 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -328.972721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.972721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.927947 (E_RNA) where: Base-Base interactions energy: -214.853 where: short stacking energy: -87.928 Base-Backbone interact. energy: -1.612 local terms energy: -117.462815 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -293.349152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.349152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190285 (E_RNA) where: Base-Base interactions energy: -191.692 where: short stacking energy: -75.303 Base-Backbone interact. energy: -1.570 local terms energy: -107.927682 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -14.451 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -291.671233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.671233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674979 (E_RNA) where: Base-Base interactions energy: -191.728 where: short stacking energy: -72.182 Base-Backbone interact. energy: -1.410 local terms energy: -99.536803 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -12.498 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -487.193678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.056042 (E_RNA) where: Base-Base interactions energy: -332.143 where: short stacking energy: -136.365 Base-Backbone interact. energy: 3.340 local terms energy: -161.252470 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -480.406804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.406804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675696 (E_RNA) where: Base-Base interactions energy: -337.264 where: short stacking energy: -132.457 Base-Backbone interact. energy: 6.215 local terms energy: -151.626233 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -426.315012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.315012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.916304 (E_RNA) where: Base-Base interactions energy: -293.352 where: short stacking energy: -126.261 Base-Backbone interact. energy: 0.482 local terms energy: -134.046067 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -30.601 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: 436 Temperature: 1.050000 Total energy: -416.217610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.217610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.328089 (E_RNA) where: Base-Base interactions energy: -289.998 where: short stacking energy: -113.652 Base-Backbone interact. energy: 1.630 local terms energy: -129.959652 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -402.098907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.098907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.066707 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -109.478 Base-Backbone interact. energy: 4.412 local terms energy: -138.687150 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -361.028884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.645981 (E_RNA) where: Base-Base interactions energy: -248.444 where: short stacking energy: -103.939 Base-Backbone interact. energy: -0.718 local terms energy: -113.484630 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -340.426934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.426934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.636023 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.609 local terms energy: -110.871008 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -316.261881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.261881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.007800 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.381 local terms energy: -111.059701 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -307.679332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.679332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.925628 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -80.173 Base-Backbone interact. energy: -1.218 local terms energy: -93.819892 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -8.774 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -295.609176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.609176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.506791 (E_RNA) where: Base-Base interactions energy: -194.111 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.472 local terms energy: -101.924319 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -490.055421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.055421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.093429 (E_RNA) where: Base-Base interactions energy: -343.083 where: short stacking energy: -139.121 Base-Backbone interact. energy: 0.294 local terms energy: -149.304572 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -488.730168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.730168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315791 (E_RNA) where: Base-Base interactions energy: -361.880 where: short stacking energy: -130.374 Base-Backbone interact. energy: 1.613 local terms energy: -131.048592 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.586 (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: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -412.851650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.851650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.084715 (E_RNA) where: Base-Base interactions energy: -281.598 where: short stacking energy: -103.903 Base-Backbone interact. energy: -1.096 local terms energy: -133.390620 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -403.508682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.508682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.909066 (E_RNA) where: Base-Base interactions energy: -266.152 where: short stacking energy: -114.944 Base-Backbone interact. energy: -1.592 local terms energy: -136.164334 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -25.469 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: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -412.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.655017 (E_RNA) where: Base-Base interactions energy: -280.521 where: short stacking energy: -127.295 Base-Backbone interact. energy: 0.464 local terms energy: -135.597942 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -380.722077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.722077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.281168 (E_RNA) where: Base-Base interactions energy: -262.972 where: short stacking energy: -105.421 Base-Backbone interact. energy: 0.281 local terms energy: -118.589353 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -18.800 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -337.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.094661 (E_RNA) where: Base-Base interactions energy: -234.641 where: short stacking energy: -115.614 Base-Backbone interact. energy: 5.117 local terms energy: -110.571184 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -325.014289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.014289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.360677 (E_RNA) where: Base-Base interactions energy: -214.245 where: short stacking energy: -88.742 Base-Backbone interact. energy: -1.245 local terms energy: -109.870947 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -314.224013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.224013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.460367 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -87.385 Base-Backbone interact. energy: -1.328 local terms energy: -124.618173 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -35.402 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -298.971167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.971167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.684070 (E_RNA) where: Base-Base interactions energy: -203.426 where: short stacking energy: -85.537 Base-Backbone interact. energy: -1.128 local terms energy: -95.130485 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -488.816450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.020654 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.928 local terms energy: -141.553849 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 2.204 (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: 438 Temperature: 0.950000 Total energy: -476.434020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199344 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -143.243 Base-Backbone interact. energy: -1.181 local terms energy: -139.147209 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -412.353524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.353524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.339925 (E_RNA) where: Base-Base interactions energy: -290.491 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.508 local terms energy: -124.340921 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -410.986393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.986393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.770676 (E_RNA) where: Base-Base interactions energy: -281.519 where: short stacking energy: -114.053 Base-Backbone interact. energy: 6.102 local terms energy: -136.353413 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -29.517 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -396.157186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.151191 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.332 local terms energy: -131.965220 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -376.347465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.850983 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -101.871 Base-Backbone interact. energy: -1.399 local terms energy: -124.613444 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 2.504 (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: 438 Temperature: 1.200000 Total energy: -366.305933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.663449 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.449 local terms energy: -118.540878 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -317.282094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.282094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.708640 (E_RNA) where: Base-Base interactions energy: -199.953 where: short stacking energy: -82.564 Base-Backbone interact. energy: -1.350 local terms energy: -120.405852 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -324.960972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.960972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.110597 (E_RNA) where: Base-Base interactions energy: -223.435 where: short stacking energy: -94.381 Base-Backbone interact. energy: -1.254 local terms energy: -105.422319 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 5.150 (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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -300.127784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.127784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.106940 (E_RNA) where: Base-Base interactions energy: -186.091 where: short stacking energy: -90.599 Base-Backbone interact. energy: -0.291 local terms energy: -115.724898 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -11.502 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -486.395082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.395082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809204 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -126.946 Base-Backbone interact. energy: -1.553 local terms energy: -141.706547 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 2.414 (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: 439 Temperature: 0.950000 Total energy: -492.307194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255333 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -139.662 Base-Backbone interact. energy: -1.762 local terms energy: -148.330032 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -432.981077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.848445 (E_RNA) where: Base-Base interactions energy: -295.292 where: short stacking energy: -122.124 Base-Backbone interact. energy: 0.899 local terms energy: -145.455661 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 6.867 (S_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: 439 Temperature: 1.050000 Total energy: -428.158769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.158769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.214480 (E_RNA) where: Base-Base interactions energy: -307.658 where: short stacking energy: -114.821 Base-Backbone interact. energy: -2.223 local terms energy: -118.333795 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -23.678 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -396.400638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.400638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.212876 (E_RNA) where: Base-Base interactions energy: -279.245 where: short stacking energy: -108.256 Base-Backbone interact. energy: 1.325 local terms energy: -121.293435 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -386.556890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.556890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.077464 (E_RNA) where: Base-Base interactions energy: -265.639 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.352 local terms energy: -125.086901 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -364.803560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.803560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.932214 (E_RNA) where: Base-Base interactions energy: -244.300 where: short stacking energy: -91.684 Base-Backbone interact. energy: -0.719 local terms energy: -119.913226 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -29.073 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -333.846160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.846160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.979658 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -103.432 Base-Backbone interact. energy: 3.783 local terms energy: -94.522835 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -331.713110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.883977 (E_RNA) where: Base-Base interactions energy: -215.961 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.654 local terms energy: -116.269636 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 1.171 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -287.286420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.286420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.809956 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -79.583 Base-Backbone interact. energy: 1.068 local terms energy: -99.038992 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -515.559409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.932072 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -140.474 Base-Backbone interact. energy: 0.127 local terms energy: -159.447829 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -474.439044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.439044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.225471 (E_RNA) where: Base-Base interactions energy: -331.421 where: short stacking energy: -124.104 Base-Backbone interact. energy: -1.501 local terms energy: -144.303302 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -435.800457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.800457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.222323 (E_RNA) where: Base-Base interactions energy: -308.683 where: short stacking energy: -129.038 Base-Backbone interact. energy: -1.974 local terms energy: -125.565217 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -22.690 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -419.872990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.872990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.853628 (E_RNA) where: Base-Base interactions energy: -288.916 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.743 local terms energy: -138.193976 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 7.981 (S_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: 440 Temperature: 1.100000 Total energy: -395.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.243017 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -108.012 Base-Backbone interact. energy: -5.261 local terms energy: -130.397052 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -388.123792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.123792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.165229 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -105.302 Base-Backbone interact. energy: -0.061 local terms energy: -131.838556 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -338.371766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.371766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.103348 (E_RNA) where: Base-Base interactions energy: -232.026 where: short stacking energy: -104.808 Base-Backbone interact. energy: -0.468 local terms energy: -109.608569 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -314.818844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.818844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.561078 (E_RNA) where: Base-Base interactions energy: -205.785 where: short stacking energy: -81.394 Base-Backbone interact. energy: -2.381 local terms energy: -112.394347 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -305.330967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.330967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.195415 (E_RNA) where: Base-Base interactions energy: -214.393 where: short stacking energy: -100.606 Base-Backbone interact. energy: -0.129 local terms energy: -91.673059 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -18.262 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -301.220036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.220036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.359066 (E_RNA) where: Base-Base interactions energy: -202.466 where: short stacking energy: -77.339 Base-Backbone interact. energy: -1.870 local terms energy: -101.022964 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 4.139 (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: 441 Temperature: 0.900000 Total energy: -505.618541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.618541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633682 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -147.158 Base-Backbone interact. energy: 1.537 local terms energy: -155.998060 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -473.809467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.809467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801059 (E_RNA) where: Base-Base interactions energy: -342.604 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.589 local terms energy: -132.608603 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -439.939490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.939490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.869022 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.032 local terms energy: -134.687409 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -419.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.354530 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -124.849 Base-Backbone interact. energy: -1.028 local terms energy: -140.095290 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -379.476305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.476305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.290526 (E_RNA) where: Base-Base interactions energy: -265.574 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.886 local terms energy: -118.830011 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -362.044046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.044046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658522 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -97.469 Base-Backbone interact. energy: 0.078 local terms energy: -117.430408 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -349.010902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.821733 (E_RNA) where: Base-Base interactions energy: -233.469 where: short stacking energy: -100.099 Base-Backbone interact. energy: -0.299 local terms energy: -121.054253 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -320.046739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.046739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.513031 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -88.996 Base-Backbone interact. energy: -0.792 local terms energy: -116.633987 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -308.445837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178280 (E_RNA) where: Base-Base interactions energy: -199.312 where: short stacking energy: -76.438 Base-Backbone interact. energy: -0.207 local terms energy: -109.659555 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -296.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.272699 (E_RNA) where: Base-Base interactions energy: -189.092 where: short stacking energy: -80.827 Base-Backbone interact. energy: -1.036 local terms energy: -113.144414 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -507.504876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.504876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765860 (E_RNA) where: Base-Base interactions energy: -358.901 where: short stacking energy: -143.717 Base-Backbone interact. energy: 3.358 local terms energy: -154.222594 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -483.623187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.623187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577977 (E_RNA) where: Base-Base interactions energy: -347.452 where: short stacking energy: -136.140 Base-Backbone interact. energy: -0.534 local terms energy: -137.591787 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -422.846710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.846710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.733511 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.535 local terms energy: -128.250021 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -421.460333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.460333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.893982 (E_RNA) where: Base-Base interactions energy: -298.405 where: short stacking energy: -119.147 Base-Backbone interact. energy: -2.049 local terms energy: -127.439879 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -385.946135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.691722 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -95.977 Base-Backbone interact. energy: 0.053 local terms energy: -119.531054 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -344.590289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.590289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.946340 (E_RNA) where: Base-Base interactions energy: -237.176 where: short stacking energy: -102.609 Base-Backbone interact. energy: -0.278 local terms energy: -112.492227 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -344.339893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.339893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.737383 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.142 local terms energy: -123.957435 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -323.673648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.673648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.773957 (E_RNA) where: Base-Base interactions energy: -223.899 where: short stacking energy: -89.358 Base-Backbone interact. energy: -1.020 local terms energy: -103.855379 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -15.018 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -289.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.854421 (E_RNA) where: Base-Base interactions energy: -196.244 where: short stacking energy: -73.791 Base-Backbone interact. energy: -1.080 local terms energy: -93.529910 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -14.333 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: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -312.641471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.641471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.677876 (E_RNA) where: Base-Base interactions energy: -209.042 where: short stacking energy: -78.408 Base-Backbone interact. energy: -1.259 local terms energy: -103.376823 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -505.261765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508037 (E_RNA) where: Base-Base interactions energy: -358.223 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.315 local terms energy: -149.600684 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -462.856915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.085508 (E_RNA) where: Base-Base interactions energy: -324.777 where: short stacking energy: -130.853 Base-Backbone interact. energy: -0.508 local terms energy: -139.800787 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -30.167 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -436.221227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.221227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.509277 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -132.810 Base-Backbone interact. energy: -1.783 local terms energy: -144.470282 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -404.540475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.540475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.400601 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -124.208 Base-Backbone interact. energy: 0.950 local terms energy: -144.498989 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -367.204539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.204539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.387030 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.667 local terms energy: -119.951874 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -27.559 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -347.889337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.889337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.459727 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -118.458 Base-Backbone interact. energy: -0.642 local terms energy: -121.872618 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -328.524767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.524767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.991335 (E_RNA) where: Base-Base interactions energy: -215.807 where: short stacking energy: -85.544 Base-Backbone interact. energy: -2.057 local terms energy: -113.126512 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 2.467 (S_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: -329.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.210847 (E_RNA) where: Base-Base interactions energy: -210.681 where: short stacking energy: -81.781 Base-Backbone interact. energy: 0.618 local terms energy: -120.147547 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -17.172 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: 443 Temperature: 1.300000 Total energy: -309.426920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.881181 (E_RNA) where: Base-Base interactions energy: -212.157 where: short stacking energy: -85.163 Base-Backbone interact. energy: 5.267 local terms energy: -106.991486 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -317.819404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.323169 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -84.934 Base-Backbone interact. energy: -1.445 local terms energy: -115.540717 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -510.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.683238 (E_RNA) where: Base-Base interactions energy: -358.319 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.543 local terms energy: -155.906895 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -467.743048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.743048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775523 (E_RNA) where: Base-Base interactions energy: -323.941 where: short stacking energy: -129.208 Base-Backbone interact. energy: -1.078 local terms energy: -144.755945 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -444.207640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.207640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.065892 (E_RNA) where: Base-Base interactions energy: -297.855 where: short stacking energy: -127.768 Base-Backbone interact. energy: -3.046 local terms energy: -149.164913 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -401.415361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.415361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.451870 (E_RNA) where: Base-Base interactions energy: -266.921 where: short stacking energy: -130.516 Base-Backbone interact. energy: 2.466 local terms energy: -140.996647 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -363.413647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.413647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453996 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -106.539 Base-Backbone interact. energy: -1.390 local terms energy: -122.040781 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -372.095725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629637 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -100.846 Base-Backbone interact. energy: -0.965 local terms energy: -127.028854 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -341.400645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.400645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.270083 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.123 local terms energy: -123.284761 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -336.795083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.291823 (E_RNA) where: Base-Base interactions energy: -210.590 where: short stacking energy: -84.179 Base-Backbone interact. energy: -0.395 local terms energy: -128.306820 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -304.049531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.049531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.813698 (E_RNA) where: Base-Base interactions energy: -192.413 where: short stacking energy: -76.832 Base-Backbone interact. energy: -0.695 local terms energy: -114.705149 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -290.285286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.560073 (E_RNA) where: Base-Base interactions energy: -199.549 where: short stacking energy: -87.925 Base-Backbone interact. energy: 4.504 local terms energy: -99.515652 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 4.275 (S_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: -508.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266701 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -141.443 Base-Backbone interact. energy: 0.393 local terms energy: -150.715458 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 2.535 (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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -442.483656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.483656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.555798 (E_RNA) where: Base-Base interactions energy: -308.303 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.482 local terms energy: -140.770494 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -461.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.154938 (E_RNA) where: Base-Base interactions energy: -323.741 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.924 local terms energy: -140.337809 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -389.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354812 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -108.674 Base-Backbone interact. energy: -0.554 local terms energy: -135.080612 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -365.388063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.286320 (E_RNA) where: Base-Base interactions energy: -257.498 where: short stacking energy: -110.752 Base-Backbone interact. energy: 0.260 local terms energy: -113.048456 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -338.008546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.008546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.886127 (E_RNA) where: Base-Base interactions energy: -229.177 where: short stacking energy: -91.687 Base-Backbone interact. energy: 1.273 local terms energy: -110.982232 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -358.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.759929 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -95.651 Base-Backbone interact. energy: 1.195 local terms energy: -114.878107 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -332.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573441 (E_RNA) where: Base-Base interactions energy: -212.105 where: short stacking energy: -96.735 Base-Backbone interact. energy: 0.256 local terms energy: -126.724906 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -311.785803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.447058 (E_RNA) where: Base-Base interactions energy: -198.955 where: short stacking energy: -83.134 Base-Backbone interact. energy: 2.283 local terms energy: -117.775197 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -311.773210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.773210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.310190 (E_RNA) where: Base-Base interactions energy: -201.971 where: short stacking energy: -84.639 Base-Backbone interact. energy: -1.338 local terms energy: -110.000904 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -498.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919198 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.552 local terms energy: -147.896861 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -447.142615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535509 (E_RNA) where: Base-Base interactions energy: -323.045 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.622 local terms energy: -131.868729 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -453.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439549 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.539 local terms energy: -125.476988 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -392.668394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.870770 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -124.800 Base-Backbone interact. energy: -0.342 local terms energy: -132.038620 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -352.847805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.847805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.801946 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -98.039 Base-Backbone interact. energy: 0.222 local terms energy: -121.026689 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.954 (S_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: 446 Temperature: 1.150000 Total energy: -361.003652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.003652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271849 (E_RNA) where: Base-Base interactions energy: -241.913 where: short stacking energy: -99.764 Base-Backbone interact. energy: -1.047 local terms energy: -125.311796 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -338.872798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248183 (E_RNA) where: Base-Base interactions energy: -212.437 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.488 local terms energy: -132.323980 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 6.375 (S_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: 446 Temperature: 1.250000 Total energy: -347.978302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.020905 (E_RNA) where: Base-Base interactions energy: -226.187 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.627 local terms energy: -125.206427 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -321.704413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.704413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.200522 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -91.851 Base-Backbone interact. energy: -1.291 local terms energy: -99.356837 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -294.831585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.583516 (E_RNA) where: Base-Base interactions energy: -196.487 where: short stacking energy: -82.584 Base-Backbone interact. energy: -1.580 local terms energy: -103.516880 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -501.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322876 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -136.545 Base-Backbone interact. energy: 2.105 local terms energy: -142.947837 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -465.321728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.321728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.872845 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -122.109 Base-Backbone interact. energy: 1.018 local terms energy: -133.403260 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. 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: -428.072598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.072598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.733768 (E_RNA) where: Base-Base interactions energy: -290.497 where: short stacking energy: -127.544 Base-Backbone interact. energy: -0.492 local terms energy: -145.744593 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -387.487079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.487079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.490821 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.514 local terms energy: -128.596015 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -351.577588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.079756 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -98.724 Base-Backbone interact. energy: -1.394 local terms energy: -128.292709 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -361.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.973319 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.835 local terms energy: -128.058251 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -353.286232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.286232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.983922 (E_RNA) where: Base-Base interactions energy: -231.363 where: short stacking energy: -100.053 Base-Backbone interact. energy: 2.401 local terms energy: -132.022124 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 7.698 (S_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: 447 Temperature: 1.250000 Total energy: -329.123878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.123878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.006121 (E_RNA) where: Base-Base interactions energy: -227.041 where: short stacking energy: -92.152 Base-Backbone interact. energy: -1.092 local terms energy: -107.873418 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -318.019298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.019298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835020 (E_RNA) where: Base-Base interactions energy: -206.182 where: short stacking energy: -94.598 Base-Backbone interact. energy: -1.190 local terms energy: -116.463013 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. 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: -273.804219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.061493 (E_RNA) where: Base-Base interactions energy: -184.650 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.974 local terms energy: -96.437474 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -509.678600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.678600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950260 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -134.403 Base-Backbone interact. energy: 1.055 local terms energy: -157.175297 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -37.506 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -464.528102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.528102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.955991 (E_RNA) where: Base-Base interactions energy: -323.146 where: short stacking energy: -127.229 Base-Backbone interact. energy: -2.148 local terms energy: -141.661275 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -441.343724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.343724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.776278 (E_RNA) where: Base-Base interactions energy: -312.039 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.819 local terms energy: -128.917824 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -31.255 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: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -389.351616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.351616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.355600 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -118.199 Base-Backbone interact. energy: -0.604 local terms energy: -118.301016 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -28.868 Dist. restrs. and SS energy: 3.004 (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: 448 Temperature: 1.100000 Total energy: -403.196982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.196982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.962974 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -113.010 Base-Backbone interact. energy: -3.819 local terms energy: -131.249977 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -338.440425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.065863 (E_RNA) where: Base-Base interactions energy: -218.785 where: short stacking energy: -94.030 Base-Backbone interact. energy: 0.756 local terms energy: -121.037421 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -22.462 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: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -336.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.360252 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -98.449 Base-Backbone interact. energy: 0.314 local terms energy: -113.675886 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 5.317 (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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -316.761541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.761541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.732700 (E_RNA) where: Base-Base interactions energy: -217.904 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.822 local terms energy: -105.006602 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -312.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.218151 (E_RNA) where: Base-Base interactions energy: -209.502 where: short stacking energy: -91.314 Base-Backbone interact. energy: -1.015 local terms energy: -107.701325 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -24.318 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -296.390125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.618713 (E_RNA) where: Base-Base interactions energy: -197.620 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.446 local terms energy: -104.552792 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 6.229 (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: 449 Temperature: 0.900000 Total energy: -503.738610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.738610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522310 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.302 local terms energy: -141.963451 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -462.075979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.075979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.304446 (E_RNA) where: Base-Base interactions energy: -315.113 where: short stacking energy: -138.378 Base-Backbone interact. energy: 0.446 local terms energy: -147.638058 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -455.097663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.752043 (E_RNA) where: Base-Base interactions energy: -319.342 where: short stacking energy: -125.540 Base-Backbone interact. energy: -1.246 local terms energy: -137.163638 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -418.515804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.590330 (E_RNA) where: Base-Base interactions energy: -274.195 where: short stacking energy: -118.126 Base-Backbone interact. energy: -1.937 local terms energy: -145.457918 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 3.075 (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: 449 Temperature: 1.100000 Total energy: -383.449549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.449549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937243 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -121.938 Base-Backbone interact. energy: 2.439 local terms energy: -125.286993 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -333.705760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.705760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.288171 (E_RNA) where: Base-Base interactions energy: -217.158 where: short stacking energy: -100.198 Base-Backbone interact. energy: -0.431 local terms energy: -116.698633 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -21.182 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: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -320.926775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.926775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.963441 (E_RNA) where: Base-Base interactions energy: -207.129 where: short stacking energy: -88.270 Base-Backbone interact. energy: -1.290 local terms energy: -113.544666 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -302.438659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.438659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.413623 (E_RNA) where: Base-Base interactions energy: -216.822 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.840 local terms energy: -91.751342 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -320.662414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.662414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.395474 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -85.950 Base-Backbone interact. energy: -1.491 local terms energy: -104.041729 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -288.317065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.317065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.967336 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -90.031 Base-Backbone interact. energy: 1.138 local terms energy: -106.233729 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -475.053751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.053751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818490 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -142.186 Base-Backbone interact. energy: 0.341 local terms energy: -146.202852 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.221 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -481.112992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.833003 (E_RNA) where: Base-Base interactions energy: -350.977 where: short stacking energy: -129.332 Base-Backbone interact. energy: 0.517 local terms energy: -133.373043 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -447.059174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.059174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.003312 (E_RNA) where: Base-Base interactions energy: -315.964 where: short stacking energy: -115.485 Base-Backbone interact. energy: 0.165 local terms energy: -134.204255 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -397.363838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.363838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.566613 (E_RNA) where: Base-Base interactions energy: -278.294 where: short stacking energy: -119.225 Base-Backbone interact. energy: -1.722 local terms energy: -124.551435 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -392.404852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.404852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220782 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.348 local terms energy: -127.127580 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -355.589170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.589170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.574170 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -109.987 Base-Backbone interact. energy: -1.188 local terms energy: -121.813654 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -332.556664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.556664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598690 (E_RNA) where: Base-Base interactions energy: -214.456 where: short stacking energy: -83.994 Base-Backbone interact. energy: -0.066 local terms energy: -119.076801 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -316.681236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.681236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.332280 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -89.141 Base-Backbone interact. energy: -1.069 local terms energy: -99.777777 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -293.490409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.490409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.836933 (E_RNA) where: Base-Base interactions energy: -184.654 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.544 local terms energy: -115.638002 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -312.338722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.338722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356782 (E_RNA) where: Base-Base interactions energy: -196.083 where: short stacking energy: -100.473 Base-Backbone interact. energy: -1.556 local terms energy: -120.718389 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -466.505931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.505931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.545730 (E_RNA) where: Base-Base interactions energy: -329.471 where: short stacking energy: -127.185 Base-Backbone interact. energy: -1.198 local terms energy: -136.876427 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -462.927125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.154912 (E_RNA) where: Base-Base interactions energy: -331.529 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.988 local terms energy: -132.637295 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -466.628434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.628434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.502012 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -126.140 Base-Backbone interact. energy: -1.211 local terms energy: -138.750227 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -33.882 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -396.559833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.559833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.086156 (E_RNA) where: Base-Base interactions energy: -281.770 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.969 local terms energy: -120.346564 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -410.084475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.366424 (E_RNA) where: Base-Base interactions energy: -280.992 where: short stacking energy: -104.854 Base-Backbone interact. energy: 1.104 local terms energy: -132.477790 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -339.924047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.904387 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -94.753 Base-Backbone interact. energy: 1.484 local terms energy: -110.660552 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -367.090821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.090821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.586639 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -106.133 Base-Backbone interact. energy: -1.286 local terms energy: -122.999819 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -333.090641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.090641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.768244 (E_RNA) where: Base-Base interactions energy: -224.563 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.948 local terms energy: -111.257315 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -301.647402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.647402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.161782 (E_RNA) where: Base-Base interactions energy: -186.969 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.280 local terms energy: -119.912583 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -305.596149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.596149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.017245 (E_RNA) where: Base-Base interactions energy: -194.936 where: short stacking energy: -79.950 Base-Backbone interact. energy: -0.048 local terms energy: -119.032492 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -472.711907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.711907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.524741 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.793 local terms energy: -136.698714 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -463.898201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.898201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.061445 (E_RNA) where: Base-Base interactions energy: -323.884 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.949 local terms energy: -141.228247 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -464.110439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.110439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.334720 (E_RNA) where: Base-Base interactions energy: -323.330 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.059 local terms energy: -142.945611 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 2.224 (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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -405.028998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.973263 (E_RNA) where: Base-Base interactions energy: -279.408 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.921 local terms energy: -130.644525 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -409.841051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.943266 (E_RNA) where: Base-Base interactions energy: -289.818 where: short stacking energy: -124.753 Base-Backbone interact. energy: 0.204 local terms energy: -123.329656 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 3.102 (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: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -349.655658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.655658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376272 (E_RNA) where: Base-Base interactions energy: -220.279 where: short stacking energy: -99.714 Base-Backbone interact. energy: -0.766 local terms energy: -129.331655 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -340.042365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.042365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.266097 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.240 local terms energy: -117.950699 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 7.224 (S_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: 452 Temperature: 1.250000 Total energy: -329.383925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.383925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.633205 (E_RNA) where: Base-Base interactions energy: -221.577 where: short stacking energy: -102.257 Base-Backbone interact. energy: -1.270 local terms energy: -113.785686 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 7.249 (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: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -310.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.620402 (E_RNA) where: Base-Base interactions energy: -202.768 where: short stacking energy: -85.442 Base-Backbone interact. energy: -0.623 local terms energy: -113.230078 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -309.185817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.185817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.706944 (E_RNA) where: Base-Base interactions energy: -201.622 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.829 local terms energy: -114.256500 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -476.654991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.654991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299945 (E_RNA) where: Base-Base interactions energy: -324.213 where: short stacking energy: -127.671 Base-Backbone interact. energy: -0.574 local terms energy: -152.513749 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -467.025790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.025790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.592802 (E_RNA) where: Base-Base interactions energy: -327.295 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.973 local terms energy: -142.324702 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 3.567 (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: 453 Temperature: 1.000000 Total energy: -453.189926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.545225 (E_RNA) where: Base-Base interactions energy: -317.289 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.331 local terms energy: -137.924910 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 2.355 (S_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: 453 Temperature: 1.050000 Total energy: -426.776647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.776647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.371959 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -116.348 Base-Backbone interact. energy: -1.141 local terms energy: -134.626278 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -390.381209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.381209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.655560 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -106.540 Base-Backbone interact. energy: -1.228 local terms energy: -142.999094 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -356.482284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.482284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.424212 (E_RNA) where: Base-Base interactions energy: -243.156 where: short stacking energy: -105.001 Base-Backbone interact. energy: 2.007 local terms energy: -117.275198 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 1.942 (S_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: 453 Temperature: 1.200000 Total energy: -337.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614634 (E_RNA) where: Base-Base interactions energy: -231.510 where: short stacking energy: -103.787 Base-Backbone interact. energy: 0.942 local terms energy: -108.046761 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -308.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.814001 (E_RNA) where: Base-Base interactions energy: -209.011 where: short stacking energy: -92.888 Base-Backbone interact. energy: 0.879 local terms energy: -102.681514 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 2.389 (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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -306.524039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.524039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.625387 (E_RNA) where: Base-Base interactions energy: -207.397 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.484 local terms energy: -103.745081 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 5.101 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -308.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.083432 (E_RNA) where: Base-Base interactions energy: -211.024 where: short stacking energy: -79.744 Base-Backbone interact. energy: 2.369 local terms energy: -102.427958 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 2.978 (S_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: 454 Temperature: 0.900000 Total energy: -484.353952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.353952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627279 (E_RNA) where: Base-Base interactions energy: -348.350 where: short stacking energy: -143.776 Base-Backbone interact. energy: 0.718 local terms energy: -140.995153 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -457.818752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.818752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.258239 (E_RNA) where: Base-Base interactions energy: -316.729 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.578 local terms energy: -140.951385 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -453.418713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.418713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790226 (E_RNA) where: Base-Base interactions energy: -315.953 where: short stacking energy: -114.885 Base-Backbone interact. energy: 0.484 local terms energy: -141.320920 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -449.554315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.554315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.198064 (E_RNA) where: Base-Base interactions energy: -319.689 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.143 local terms energy: -132.366049 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 2.644 (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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -382.771249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.473868 (E_RNA) where: Base-Base interactions energy: -257.610 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.219 local terms energy: -132.645116 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -352.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.062501 (E_RNA) where: Base-Base interactions energy: -236.067 where: short stacking energy: -102.202 Base-Backbone interact. energy: 1.946 local terms energy: -122.941394 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -332.184013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.184013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666612 (E_RNA) where: Base-Base interactions energy: -241.235 where: short stacking energy: -108.893 Base-Backbone interact. energy: 1.960 local terms energy: -93.391068 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -7.848 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -21.241 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -320.541753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.541753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.596151 (E_RNA) where: Base-Base interactions energy: -212.372 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.725 local terms energy: -112.498875 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -305.331658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.331658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915163 (E_RNA) where: Base-Base interactions energy: -196.891 where: short stacking energy: -76.177 Base-Backbone interact. energy: -1.657 local terms energy: -118.366327 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 11.584 (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: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -291.044953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.044953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448619 (E_RNA) where: Base-Base interactions energy: -205.518 where: short stacking energy: -85.533 Base-Backbone interact. energy: -0.998 local terms energy: -90.932476 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -498.086800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.839204 (E_RNA) where: Base-Base interactions energy: -350.870 where: short stacking energy: -144.344 Base-Backbone interact. energy: 0.472 local terms energy: -150.441296 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -478.956568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.956568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.322392 (E_RNA) where: Base-Base interactions energy: -343.247 where: short stacking energy: -117.525 Base-Backbone interact. energy: 1.044 local terms energy: -139.119528 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -419.698487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.698487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.219285 (E_RNA) where: Base-Base interactions energy: -281.832 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.690 local terms energy: -137.697555 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -437.204270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.204270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.542362 (E_RNA) where: Base-Base interactions energy: -315.343 where: short stacking energy: -127.601 Base-Backbone interact. energy: 2.264 local terms energy: -126.462982 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -376.251552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661398 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -109.325 Base-Backbone interact. energy: 1.545 local terms energy: -134.099672 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 7.410 (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: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -382.093070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723805 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -102.162 Base-Backbone interact. energy: -1.342 local terms energy: -126.419006 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -337.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.422224 (E_RNA) where: Base-Base interactions energy: -220.044 where: short stacking energy: -94.265 Base-Backbone interact. energy: -1.417 local terms energy: -120.961395 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 5.153 (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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -320.140730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.140730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.165516 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -93.025 Base-Backbone interact. energy: -0.892 local terms energy: -109.111336 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -316.186417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.186417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.499169 (E_RNA) where: Base-Base interactions energy: -213.438 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.589 local terms energy: -109.472892 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 7.313 (S_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: 455 Temperature: 1.350000 Total energy: -298.889862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.889862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.092767 (E_RNA) where: Base-Base interactions energy: -195.593 where: short stacking energy: -85.642 Base-Backbone interact. energy: 0.841 local terms energy: -115.341206 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 11.203 (S_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: 456 Temperature: 0.900000 Total energy: -484.997425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.997425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186130 (E_RNA) where: Base-Base interactions energy: -343.956 where: short stacking energy: -142.702 Base-Backbone interact. energy: -1.033 local terms energy: -142.196765 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -486.833698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.833698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.595566 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -133.615 Base-Backbone interact. energy: -0.413 local terms energy: -141.941814 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -451.956725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.026475 (E_RNA) where: Base-Base interactions energy: -315.849 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.571 local terms energy: -138.606673 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 3.070 (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: 456 Temperature: 1.050000 Total energy: -403.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946966 (E_RNA) where: Base-Base interactions energy: -271.448 where: short stacking energy: -114.656 Base-Backbone interact. energy: -0.843 local terms energy: -131.655243 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -29.780 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: 456 Temperature: 1.100000 Total energy: -420.479219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.479219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.586124 (E_RNA) where: Base-Base interactions energy: -287.766 where: short stacking energy: -115.228 Base-Backbone interact. energy: 1.105 local terms energy: -133.924853 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -26.808 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: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -343.831051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.935896 (E_RNA) where: Base-Base interactions energy: -242.102 where: short stacking energy: -85.168 Base-Backbone interact. energy: -1.132 local terms energy: -105.701783 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 5.105 (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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -331.881895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.881895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.637977 (E_RNA) where: Base-Base interactions energy: -235.428 where: short stacking energy: -104.598 Base-Backbone interact. energy: -1.024 local terms energy: -102.186623 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 6.756 (S_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: 456 Temperature: 1.250000 Total energy: -334.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.312747 (E_RNA) where: Base-Base interactions energy: -221.105 where: short stacking energy: -105.753 Base-Backbone interact. energy: -0.019 local terms energy: -117.188088 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -306.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.458080 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -90.781 Base-Backbone interact. energy: -1.011 local terms energy: -116.894890 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -283.530697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.530697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.417005 (E_RNA) where: Base-Base interactions energy: -199.562 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.383 local terms energy: -86.471604 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -487.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.040028 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -132.158 Base-Backbone interact. energy: 0.262 local terms energy: -142.977989 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -455.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.168504 (E_RNA) where: Base-Base interactions energy: -327.864 where: short stacking energy: -130.144 Base-Backbone interact. energy: 1.030 local terms energy: -130.333933 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -466.160127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.180281 (E_RNA) where: Base-Base interactions energy: -332.592 where: short stacking energy: -133.270 Base-Backbone interact. energy: -1.176 local terms energy: -136.412745 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 4.020 (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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -422.200284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.200284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.522879 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.338 local terms energy: -127.163692 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -31.100 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -388.480798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.023325 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.065 local terms energy: -135.761781 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -336.759892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.208223 (E_RNA) where: Base-Base interactions energy: -237.362 where: short stacking energy: -116.123 Base-Backbone interact. energy: 0.903 local terms energy: -108.749602 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -338.171257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.171257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.830829 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -90.448 Base-Backbone interact. energy: 1.754 local terms energy: -119.730809 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -317.168275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.168275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.829239 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -81.919 Base-Backbone interact. energy: 0.746 local terms energy: -118.100932 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -309.876716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.876716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.471725 (E_RNA) where: Base-Base interactions energy: -203.791 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.484 local terms energy: -111.197450 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -290.647361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.647361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.167013 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -83.491 Base-Backbone interact. energy: -1.029 local terms energy: -93.068782 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -495.958337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.979699 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.814 local terms energy: -144.264649 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -457.893442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.893442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.351042 (E_RNA) where: Base-Base interactions energy: -330.468 where: short stacking energy: -130.502 Base-Backbone interact. energy: 0.896 local terms energy: -130.779000 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -471.605160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.605160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436003 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.262 local terms energy: -135.774025 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -435.325102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.325102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016285 (E_RNA) where: Base-Base interactions energy: -309.976 where: short stacking energy: -125.704 Base-Backbone interact. energy: 1.608 local terms energy: -127.648092 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -377.411798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.411798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.982395 (E_RNA) where: Base-Base interactions energy: -257.247 where: short stacking energy: -114.518 Base-Backbone interact. energy: -1.061 local terms energy: -125.673970 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -388.739771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.901755 (E_RNA) where: Base-Base interactions energy: -262.748 where: short stacking energy: -114.542 Base-Backbone interact. energy: -3.430 local terms energy: -128.723935 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -343.351928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.351928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.724451 (E_RNA) where: Base-Base interactions energy: -223.550 where: short stacking energy: -77.092 Base-Backbone interact. energy: -2.399 local terms energy: -117.775199 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -340.944550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.944550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.065477 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.800 local terms energy: -122.441787 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -30.329 Dist. restrs. and SS energy: 7.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -303.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.325859 (E_RNA) where: Base-Base interactions energy: -193.010 where: short stacking energy: -83.276 Base-Backbone interact. energy: -0.446 local terms energy: -115.870225 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -296.256516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.256516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.059894 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -83.267 Base-Backbone interact. energy: -0.370 local terms energy: -96.799788 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -488.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.308092 (E_RNA) where: Base-Base interactions energy: -344.696 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.799 local terms energy: -144.813606 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -476.916018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.916018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.495085 (E_RNA) where: Base-Base interactions energy: -341.284 where: short stacking energy: -132.918 Base-Backbone interact. energy: -0.248 local terms energy: -137.963145 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -444.313636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.313636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.759059 (E_RNA) where: Base-Base interactions energy: -306.125 where: short stacking energy: -121.102 Base-Backbone interact. energy: 0.618 local terms energy: -141.251798 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -420.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.069993 (E_RNA) where: Base-Base interactions energy: -289.796 where: short stacking energy: -113.660 Base-Backbone interact. energy: 0.325 local terms energy: -131.599966 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -21.625 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -359.844579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.844579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.831480 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -112.986 Base-Backbone interact. energy: -1.749 local terms energy: -107.294848 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -369.931330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.931330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.402127 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -102.277 Base-Backbone interact. energy: -1.409 local terms energy: -132.832003 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -24.075 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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -327.342282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.342282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.289797 (E_RNA) where: Base-Base interactions energy: -221.972 where: short stacking energy: -95.489 Base-Backbone interact. energy: -1.619 local terms energy: -109.698789 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -303.690961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.690961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.126992 (E_RNA) where: Base-Base interactions energy: -197.593 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.499 local terms energy: -109.034680 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -320.386504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849916 (E_RNA) where: Base-Base interactions energy: -226.497 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.583 local terms energy: -98.769918 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -269.958871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.958871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.720513 (E_RNA) where: Base-Base interactions energy: -187.154 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.104 local terms energy: -84.462565 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -9.762 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -470.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.206172 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -126.464 Base-Backbone interact. energy: -3.366 local terms energy: -147.477071 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 1.956 (S_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: 460 Temperature: 0.950000 Total energy: -483.628111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.628111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.454215 (E_RNA) where: Base-Base interactions energy: -339.728 where: short stacking energy: -133.013 Base-Backbone interact. energy: -2.113 local terms energy: -143.613344 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -447.057331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.057331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536126 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -125.987 Base-Backbone interact. energy: 1.177 local terms energy: -129.084852 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -26.970 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: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -412.814168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.814168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.363601 (E_RNA) where: Base-Base interactions energy: -292.716 where: short stacking energy: -113.915 Base-Backbone interact. energy: -2.265 local terms energy: -120.381857 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 2.549 (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: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -397.332454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.332454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.546523 (E_RNA) where: Base-Base interactions energy: -272.490 where: short stacking energy: -122.352 Base-Backbone interact. energy: -1.393 local terms energy: -130.663401 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -343.143555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.143555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.583276 (E_RNA) where: Base-Base interactions energy: -222.484 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.543 local terms energy: -123.556959 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 3.440 (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: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -336.646785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.646785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.236281 (E_RNA) where: Base-Base interactions energy: -217.994 where: short stacking energy: -108.130 Base-Backbone interact. energy: -0.478 local terms energy: -124.764346 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -347.663644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.867158 (E_RNA) where: Base-Base interactions energy: -241.181 where: short stacking energy: -99.268 Base-Backbone interact. energy: -1.072 local terms energy: -109.615058 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 4.204 (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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -288.437304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.437304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.597888 (E_RNA) where: Base-Base interactions energy: -198.919 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.047 local terms energy: -92.631233 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -276.154396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.154396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.680772 (E_RNA) where: Base-Base interactions energy: -186.109 where: short stacking energy: -78.036 Base-Backbone interact. energy: 1.769 local terms energy: -98.341260 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -487.029987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.029987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.008006 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -122.556 Base-Backbone interact. energy: 0.196 local terms energy: -139.584621 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -448.219522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.219522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.642019 (E_RNA) where: Base-Base interactions energy: -306.320 where: short stacking energy: -120.138 Base-Backbone interact. energy: 0.334 local terms energy: -142.656122 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -26.411 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -468.804878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.804878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.734083 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.554 local terms energy: -144.349661 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -427.993871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.993871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.962013 (E_RNA) where: Base-Base interactions energy: -312.023 where: short stacking energy: -122.778 Base-Backbone interact. energy: -1.304 local terms energy: -117.634652 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -31.564 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -362.778467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.215895 (E_RNA) where: Base-Base interactions energy: -241.798 where: short stacking energy: -110.664 Base-Backbone interact. energy: -1.492 local terms energy: -125.925876 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -373.757843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.757843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.878982 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -118.088 Base-Backbone interact. energy: -0.689 local terms energy: -114.712527 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 4.121 (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: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -335.457675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.457675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.338251 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -97.088 Base-Backbone interact. energy: -0.338 local terms energy: -119.120763 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 3.881 (S_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: 461 Temperature: 1.250000 Total energy: -323.511875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.511875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.028766 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -93.299 Base-Backbone interact. energy: -1.436 local terms energy: -122.267365 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -296.115219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.115219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.401790 (E_RNA) where: Base-Base interactions energy: -189.569 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.634 local terms energy: -115.198686 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 9.287 (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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -285.989787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.989787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.069566 (E_RNA) where: Base-Base interactions energy: -177.976 where: short stacking energy: -78.465 Base-Backbone interact. energy: -1.590 local terms energy: -108.503594 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -500.023859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.860088 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -132.395 Base-Backbone interact. energy: 1.108 local terms energy: -139.882039 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 2.836 (S_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: 462 Temperature: 0.950000 Total energy: -454.351151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.351151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717824 (E_RNA) where: Base-Base interactions energy: -324.025 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.370 local terms energy: -130.323053 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -483.417628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.417628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.081699 (E_RNA) where: Base-Base interactions energy: -346.303 where: short stacking energy: -137.439 Base-Backbone interact. energy: 2.865 local terms energy: -141.643749 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 1.664 (S_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: 462 Temperature: 1.050000 Total energy: -447.377831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.377831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.048026 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -124.613 Base-Backbone interact. energy: -0.844 local terms energy: -142.360814 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -380.744014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.744014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085587 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.764 local terms energy: -117.501281 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -367.493139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.648167 (E_RNA) where: Base-Base interactions energy: -277.510 where: short stacking energy: -104.370 Base-Backbone interact. energy: 0.152 local terms energy: -100.289599 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -376.106582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.106582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269150 (E_RNA) where: Base-Base interactions energy: -262.251 where: short stacking energy: -111.592 Base-Backbone interact. energy: 0.704 local terms energy: -120.722077 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -338.538907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.538907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.477173 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.355 local terms energy: -120.966796 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -325.170514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.170514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.519812 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -83.143 Base-Backbone interact. energy: -1.292 local terms energy: -114.663245 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -289.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721481 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -88.591 Base-Backbone interact. energy: -0.683 local terms energy: -102.289115 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -497.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.585761 (E_RNA) where: Base-Base interactions energy: -350.557 where: short stacking energy: -131.734 Base-Backbone interact. energy: 0.983 local terms energy: -150.011786 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 2.422 (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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -477.311170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.311170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.078621 (E_RNA) where: Base-Base interactions energy: -336.612 where: short stacking energy: -137.987 Base-Backbone interact. energy: 0.573 local terms energy: -144.039739 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -452.908352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.908352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.305282 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -124.853 Base-Backbone interact. energy: -0.324 local terms energy: -139.786574 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -24.158 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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -438.038707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.038707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.144913 (E_RNA) where: Base-Base interactions energy: -314.134 where: short stacking energy: -130.425 Base-Backbone interact. energy: 1.235 local terms energy: -127.246036 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -377.651667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.901854 (E_RNA) where: Base-Base interactions energy: -258.878 where: short stacking energy: -118.142 Base-Backbone interact. energy: -1.818 local terms energy: -121.206432 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 4.250 (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: 463 Temperature: 1.150000 Total energy: -347.805476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.805476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.771573 (E_RNA) where: Base-Base interactions energy: -230.723 where: short stacking energy: -96.552 Base-Backbone interact. energy: -0.097 local terms energy: -120.951699 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -350.745240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.745240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.951955 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -98.732 Base-Backbone interact. energy: 0.111 local terms energy: -120.139689 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 7.207 (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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -330.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.285148 (E_RNA) where: Base-Base interactions energy: -213.939 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.126 local terms energy: -122.219414 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -22.311 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -323.113868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.113868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.073849 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -92.166 Base-Backbone interact. energy: -0.206 local terms energy: -114.875818 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -281.289560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.289560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.560890 (E_RNA) where: Base-Base interactions energy: -183.315 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.268 local terms energy: -104.977861 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -497.358995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.170957 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.035 local terms energy: -145.452312 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -475.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117771 (E_RNA) where: Base-Base interactions energy: -334.208 where: short stacking energy: -132.326 Base-Backbone interact. energy: 1.245 local terms energy: -145.154370 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -454.307291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.307291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.786004 (E_RNA) where: Base-Base interactions energy: -320.674 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.112 local terms energy: -136.223677 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -425.804256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.139462 (E_RNA) where: Base-Base interactions energy: -311.359 where: short stacking energy: -120.877 Base-Backbone interact. energy: 1.695 local terms energy: -116.475514 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -28.137 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -360.615466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122334 (E_RNA) where: Base-Base interactions energy: -214.326 where: short stacking energy: -96.979 Base-Backbone interact. energy: -1.321 local terms energy: -150.474715 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -354.510550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.510550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.319119 (E_RNA) where: Base-Base interactions energy: -240.758 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.621 local terms energy: -120.940137 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 7.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -346.228312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.228312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.784438 (E_RNA) where: Base-Base interactions energy: -231.129 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.510 local terms energy: -127.145424 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 12.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -322.074022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.074022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156855 (E_RNA) where: Base-Base interactions energy: -213.452 where: short stacking energy: -87.108 Base-Backbone interact. energy: 2.259 local terms energy: -117.964200 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 7.083 (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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -327.086005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.086005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.092138 (E_RNA) where: Base-Base interactions energy: -210.346 where: short stacking energy: -88.381 Base-Backbone interact. energy: 0.377 local terms energy: -124.123440 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -290.781968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.781968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.897312 (E_RNA) where: Base-Base interactions energy: -181.751 where: short stacking energy: -78.173 Base-Backbone interact. energy: -0.623 local terms energy: -114.523225 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 6.115 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -498.625288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.625288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.710966 (E_RNA) where: Base-Base interactions energy: -351.620 where: short stacking energy: -129.071 Base-Backbone interact. energy: -1.003 local terms energy: -148.087449 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -487.782246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.782246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051911 (E_RNA) where: Base-Base interactions energy: -354.531 where: short stacking energy: -130.776 Base-Backbone interact. energy: 1.650 local terms energy: -137.170291 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -464.277643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.277643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.912917 (E_RNA) where: Base-Base interactions energy: -330.589 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.832 local terms energy: -135.491682 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -32.435 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -375.514125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.514125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.584276 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.791 local terms energy: -126.952643 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 4.070 (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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -419.375935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.375935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.626988 (E_RNA) where: Base-Base interactions energy: -307.961 where: short stacking energy: -114.447 Base-Backbone interact. energy: 2.864 local terms energy: -114.530155 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -22.415 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -346.548942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.548942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.437208 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.540 local terms energy: -119.431440 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -352.330954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.330954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.682143 (E_RNA) where: Base-Base interactions energy: -234.068 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.885 local terms energy: -120.728594 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -329.782066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.782066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.939175 (E_RNA) where: Base-Base interactions energy: -209.248 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.426 local terms energy: -122.265021 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 2.157 (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: 465 Temperature: 1.300000 Total energy: -301.507264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.507264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.374433 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -84.813 Base-Backbone interact. energy: -1.159 local terms energy: -120.416447 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 8.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -298.945771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.945771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.511241 (E_RNA) where: Base-Base interactions energy: -196.781 where: short stacking energy: -82.011 Base-Backbone interact. energy: 0.043 local terms energy: -102.773777 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -513.035872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.035872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.000471 (E_RNA) where: Base-Base interactions energy: -371.384 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.689 local terms energy: -142.927440 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -476.128234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.286570 (E_RNA) where: Base-Base interactions energy: -341.402 where: short stacking energy: -132.662 Base-Backbone interact. energy: -1.943 local terms energy: -134.941645 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 2.158 (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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -470.031316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.031316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.407001 (E_RNA) where: Base-Base interactions energy: -333.807 where: short stacking energy: -129.119 Base-Backbone interact. energy: 1.282 local terms energy: -139.882253 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -409.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.611054 (E_RNA) where: Base-Base interactions energy: -270.982 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.602 local terms energy: -145.026974 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -402.400824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.400824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.540876 (E_RNA) where: Base-Base interactions energy: -277.316 where: short stacking energy: -105.552 Base-Backbone interact. energy: 0.563 local terms energy: -125.787735 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -21.568 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: 466 Temperature: 1.150000 Total energy: -346.457740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692508 (E_RNA) where: Base-Base interactions energy: -225.530 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.643 local terms energy: -125.520055 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -348.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.376225 (E_RNA) where: Base-Base interactions energy: -248.065 where: short stacking energy: -106.930 Base-Backbone interact. energy: -1.253 local terms energy: -105.057856 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -346.213885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.213885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.501320 (E_RNA) where: Base-Base interactions energy: -240.867 where: short stacking energy: -100.366 Base-Backbone interact. energy: -1.348 local terms energy: -107.285820 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -304.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.066726 (E_RNA) where: Base-Base interactions energy: -187.478 where: short stacking energy: -74.023 Base-Backbone interact. energy: -0.781 local terms energy: -116.807669 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -16.148 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -285.121630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.121630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.072918 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -80.561 Base-Backbone interact. energy: 2.046 local terms energy: -95.220259 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -519.168550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860578 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -139.076 Base-Backbone interact. energy: 0.428 local terms energy: -153.002970 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -468.764208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.982099 (E_RNA) where: Base-Base interactions energy: -329.882 where: short stacking energy: -137.974 Base-Backbone interact. energy: -1.077 local terms energy: -141.023599 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 3.218 (S_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: 467 Temperature: 1.000000 Total energy: -476.967970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.253978 (E_RNA) where: Base-Base interactions energy: -329.247 where: short stacking energy: -130.556 Base-Backbone interact. energy: -0.577 local terms energy: -149.429232 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 2.286 (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: 467 Temperature: 1.050000 Total energy: -417.957833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.957833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.443726 (E_RNA) where: Base-Base interactions energy: -307.014 where: short stacking energy: -122.343 Base-Backbone interact. energy: 0.467 local terms energy: -111.897000 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.780 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: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -384.125002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632613 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -122.494 Base-Backbone interact. energy: 0.780 local terms energy: -133.270700 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -370.354651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.223267 (E_RNA) where: Base-Base interactions energy: -243.702 where: short stacking energy: -116.676 Base-Backbone interact. energy: -0.620 local terms energy: -126.902104 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -348.882931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.882931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.548044 (E_RNA) where: Base-Base interactions energy: -242.723 where: short stacking energy: -91.181 Base-Backbone interact. energy: 0.665 local terms energy: -113.489696 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -341.268876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.268876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.629047 (E_RNA) where: Base-Base interactions energy: -216.929 where: short stacking energy: -87.546 Base-Backbone interact. energy: -3.222 local terms energy: -121.478821 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -21.205 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -325.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.892131 (E_RNA) where: Base-Base interactions energy: -210.058 where: short stacking energy: -77.485 Base-Backbone interact. energy: -1.052 local terms energy: -119.782228 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -310.366432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.366432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.315583 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.969 local terms energy: -105.540302 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -495.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.663636 (E_RNA) where: Base-Base interactions energy: -361.139 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.623 local terms energy: -135.902140 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -461.273937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.273937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334262 (E_RNA) where: Base-Base interactions energy: -315.202 where: short stacking energy: -125.305 Base-Backbone interact. energy: -2.127 local terms energy: -147.005093 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -439.566636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.566636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.211565 (E_RNA) where: Base-Base interactions energy: -309.853 where: short stacking energy: -125.789 Base-Backbone interact. energy: 0.274 local terms energy: -130.632720 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -432.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.745358 (E_RNA) where: Base-Base interactions energy: -303.579 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.658 local terms energy: -133.508547 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -372.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.216250 (E_RNA) where: Base-Base interactions energy: -250.130 where: short stacking energy: -108.761 Base-Backbone interact. energy: -0.686 local terms energy: -121.400863 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -23.502 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: 468 Temperature: 1.150000 Total energy: -372.777422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.777422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900649 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.497 local terms energy: -129.530676 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 6.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -345.438663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.438663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.531220 (E_RNA) where: Base-Base interactions energy: -229.797 where: short stacking energy: -99.896 Base-Backbone interact. energy: -1.021 local terms energy: -120.713719 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -324.589731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.589731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.508396 (E_RNA) where: Base-Base interactions energy: -202.015 where: short stacking energy: -82.438 Base-Backbone interact. energy: 0.502 local terms energy: -125.995632 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -313.682859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.682859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.347645 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.400 local terms energy: -109.151989 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -293.323288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.433910 (E_RNA) where: Base-Base interactions energy: -201.639 where: short stacking energy: -77.942 Base-Backbone interact. energy: -0.666 local terms energy: -94.128639 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 3.111 (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: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -491.341320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.341320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376508 (E_RNA) where: Base-Base interactions energy: -342.627 where: short stacking energy: -129.123 Base-Backbone interact. energy: -2.649 local terms energy: -149.101059 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -456.307827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.307827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.671452 (E_RNA) where: Base-Base interactions energy: -319.254 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.649 local terms energy: -136.768040 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -445.112250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.112250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.091612 (E_RNA) where: Base-Base interactions energy: -302.253 where: short stacking energy: -127.592 Base-Backbone interact. energy: 1.100 local terms energy: -147.939111 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -415.195414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.195414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.751093 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.566 local terms energy: -136.097200 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 3.556 (S_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: 469 Temperature: 1.100000 Total energy: -374.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.616237 (E_RNA) where: Base-Base interactions energy: -243.053 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.754 local terms energy: -130.810052 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -32.569 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -348.213851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.213851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.249251 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.279 local terms energy: -128.454695 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 5.035 (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: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -340.019884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.019884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.623197 (E_RNA) where: Base-Base interactions energy: -234.630 where: short stacking energy: -101.333 Base-Backbone interact. energy: -0.378 local terms energy: -112.615073 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 7.603 (S_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: 469 Temperature: 1.250000 Total energy: -338.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759012 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -93.908 Base-Backbone interact. energy: -0.877 local terms energy: -117.799829 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -329.678803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.664620 (E_RNA) where: Base-Base interactions energy: -226.124 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.533 local terms energy: -104.008214 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -299.108466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.108466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.037503 (E_RNA) where: Base-Base interactions energy: -202.758 where: short stacking energy: -86.372 Base-Backbone interact. energy: 0.432 local terms energy: -101.711106 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -493.460531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.460531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.165684 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -127.817 Base-Backbone interact. energy: -2.653 local terms energy: -137.217153 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -30.903 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -450.107440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.107440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331529 (E_RNA) where: Base-Base interactions energy: -314.671 where: short stacking energy: -129.895 Base-Backbone interact. energy: 1.940 local terms energy: -137.601040 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -30.121 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: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -452.228727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.228727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.052221 (E_RNA) where: Base-Base interactions energy: -328.458 where: short stacking energy: -114.277 Base-Backbone interact. energy: 0.164 local terms energy: -125.758142 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -430.885024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.885024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.584777 (E_RNA) where: Base-Base interactions energy: -296.956 where: short stacking energy: -128.421 Base-Backbone interact. energy: 1.219 local terms energy: -137.847513 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -378.632370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.980207 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -106.052 Base-Backbone interact. energy: -1.712 local terms energy: -128.924313 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -369.228251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.228251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.440693 (E_RNA) where: Base-Base interactions energy: -231.944 where: short stacking energy: -96.148 Base-Backbone interact. energy: -0.078 local terms energy: -137.418528 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -24.424 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: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -342.383843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.383843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003801 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -99.441 Base-Backbone interact. energy: -1.264 local terms energy: -120.656052 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -307.003791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.003791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.133319 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -90.005 Base-Backbone interact. energy: -2.020 local terms energy: -112.472023 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -302.906187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.906187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.491412 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -87.839 Base-Backbone interact. energy: 0.104 local terms energy: -106.705351 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -287.135652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.135652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.939283 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -78.877 Base-Backbone interact. energy: 1.463 local terms energy: -102.378160 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -473.691899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.691899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043691 (E_RNA) where: Base-Base interactions energy: -339.454 where: short stacking energy: -119.450 Base-Backbone interact. energy: 1.797 local terms energy: -138.386490 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -463.141876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.141876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.583702 (E_RNA) where: Base-Base interactions energy: -331.613 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.656 local terms energy: -133.313944 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 2.442 (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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -452.232595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.232595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.867605 (E_RNA) where: Base-Base interactions energy: -316.073 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.692 local terms energy: -136.102265 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -381.885419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.885419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.506694 (E_RNA) where: Base-Base interactions energy: -251.035 where: short stacking energy: -98.098 Base-Backbone interact. energy: 0.402 local terms energy: -132.873338 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -431.712251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.712251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016986 (E_RNA) where: Base-Base interactions energy: -302.738 where: short stacking energy: -123.485 Base-Backbone interact. energy: 1.935 local terms energy: -134.214571 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -357.679959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.679959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.322379 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -113.844 Base-Backbone interact. energy: -1.348 local terms energy: -113.544272 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 4.642 (S_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: 471 Temperature: 1.200000 Total energy: -345.287446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.287446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.658120 (E_RNA) where: Base-Base interactions energy: -231.648 where: short stacking energy: -84.746 Base-Backbone interact. energy: -1.046 local terms energy: -112.964503 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -16.670 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -308.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968954 (E_RNA) where: Base-Base interactions energy: -208.320 where: short stacking energy: -86.362 Base-Backbone interact. energy: -1.064 local terms energy: -105.585127 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -316.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.116950 (E_RNA) where: Base-Base interactions energy: -202.896 where: short stacking energy: -81.043 Base-Backbone interact. energy: 0.128 local terms energy: -117.348423 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -290.184610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.184610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.695846 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -85.049 Base-Backbone interact. energy: -0.350 local terms energy: -97.598759 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -460.031713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.031713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.176517 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -111.342 Base-Backbone interact. energy: -1.662 local terms energy: -143.338430 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -472.734126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.734126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.683136 (E_RNA) where: Base-Base interactions energy: -326.036 where: short stacking energy: -121.743 Base-Backbone interact. energy: -1.898 local terms energy: -146.749490 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -392.802396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.877154 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -105.238 Base-Backbone interact. energy: -3.135 local terms energy: -128.500365 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 9.075 (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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -422.389924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.376653 (E_RNA) where: Base-Base interactions energy: -293.492 where: short stacking energy: -121.710 Base-Backbone interact. energy: -0.454 local terms energy: -130.430015 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -413.635356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.635356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.790296 (E_RNA) where: Base-Base interactions energy: -289.057 where: short stacking energy: -114.224 Base-Backbone interact. energy: 2.284 local terms energy: -130.017022 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 3.155 (S_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: 472 Temperature: 1.150000 Total energy: -345.144917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.462058 (E_RNA) where: Base-Base interactions energy: -226.970 where: short stacking energy: -90.016 Base-Backbone interact. energy: -2.059 local terms energy: -121.433657 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 5.317 (S_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: -316.777971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.777971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.148631 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -72.365 Base-Backbone interact. energy: -1.899 local terms energy: -98.474436 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -331.900184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.900184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.160398 (E_RNA) where: Base-Base interactions energy: -214.384 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.816 local terms energy: -117.960370 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -322.445065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.445065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.031971 (E_RNA) where: Base-Base interactions energy: -213.839 where: short stacking energy: -98.958 Base-Backbone interact. energy: -1.260 local terms energy: -111.932902 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -290.201946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.540761 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -78.397 Base-Backbone interact. energy: 0.269 local terms energy: -112.383831 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -476.918852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.918852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.862195 (E_RNA) where: Base-Base interactions energy: -330.443 where: short stacking energy: -115.524 Base-Backbone interact. energy: -1.040 local terms energy: -146.378792 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -478.821291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.821291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.127623 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -129.870 Base-Backbone interact. energy: 2.017 local terms energy: -136.447836 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -404.130983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.130983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.821824 (E_RNA) where: Base-Base interactions energy: -280.654 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.395 local terms energy: -123.773589 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -426.473956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.473956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.588842 (E_RNA) where: Base-Base interactions energy: -286.875 where: short stacking energy: -121.491 Base-Backbone interact. energy: 4.846 local terms energy: -147.559573 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -31.707 Dist. restrs. and SS energy: 3.115 (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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -394.752316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.752316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.091950 (E_RNA) where: Base-Base interactions energy: -266.183 where: short stacking energy: -107.968 Base-Backbone interact. energy: 2.684 local terms energy: -132.592738 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -354.803327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.803327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.257615 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -96.267 Base-Backbone interact. energy: -1.457 local terms energy: -126.507517 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 6.454 (S_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: 473 Temperature: 1.200000 Total energy: -336.325901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.325901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.433495 (E_RNA) where: Base-Base interactions energy: -213.475 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.645 local terms energy: -127.314217 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -319.133429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.133429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.100871 (E_RNA) where: Base-Base interactions energy: -221.405 where: short stacking energy: -90.249 Base-Backbone interact. energy: 2.434 local terms energy: -105.129443 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -310.260675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.260675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837469 (E_RNA) where: Base-Base interactions energy: -204.958 where: short stacking energy: -98.840 Base-Backbone interact. energy: 3.185 local terms energy: -115.064381 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -295.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409311 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -67.842 Base-Backbone interact. energy: -2.121 local terms energy: -108.930161 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -488.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.402618 (E_RNA) where: Base-Base interactions energy: -344.563 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.522 local terms energy: -145.317282 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 2.319 (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: 474 Temperature: 0.950000 Total energy: -453.575700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.575700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.269522 (E_RNA) where: Base-Base interactions energy: -312.953 where: short stacking energy: -120.356 Base-Backbone interact. energy: -1.571 local terms energy: -141.745858 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -441.261251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.704454 (E_RNA) where: Base-Base interactions energy: -306.202 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.171 local terms energy: -138.331226 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 3.443 (S_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: 474 Temperature: 1.050000 Total energy: -400.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.852350 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -101.302 Base-Backbone interact. energy: 0.761 local terms energy: -139.438931 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -24.953 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: 474 Temperature: 1.100000 Total energy: -385.428947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.724949 (E_RNA) where: Base-Base interactions energy: -279.466 where: short stacking energy: -118.126 Base-Backbone interact. energy: -0.183 local terms energy: -106.076083 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -19.180 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -361.934148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.934148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259569 (E_RNA) where: Base-Base interactions energy: -252.917 where: short stacking energy: -105.939 Base-Backbone interact. energy: 3.463 local terms energy: -112.804961 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -20.313 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: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -326.881980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.881980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.970637 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -84.238 Base-Backbone interact. energy: 0.498 local terms energy: -122.339511 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -299.439471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.439471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363725 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -79.769 Base-Backbone interact. energy: -1.495 local terms energy: -115.641590 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -324.303277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.303277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.712334 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -90.740 Base-Backbone interact. energy: -2.032 local terms energy: -106.480249 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -298.493078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.493078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.919500 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.999 local terms energy: -101.546254 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -505.135703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.135703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.690270 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -138.136 Base-Backbone interact. energy: 3.187 local terms energy: -146.660463 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -483.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540199 (E_RNA) where: Base-Base interactions energy: -339.490 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.988 local terms energy: -145.062242 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -424.058825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.058825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.045466 (E_RNA) where: Base-Base interactions energy: -279.871 where: short stacking energy: -133.388 Base-Backbone interact. energy: 0.100 local terms energy: -146.275203 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -410.472149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.472149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.948793 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -117.618 Base-Backbone interact. energy: 0.611 local terms energy: -132.222087 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -383.074766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.074766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242140 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.422 local terms energy: -136.582381 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -348.849587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.849587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.137180 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.279 local terms energy: -116.855138 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -323.517655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.517655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.167230 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -93.521 Base-Backbone interact. energy: -1.233 local terms energy: -120.226318 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -317.421154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887914 (E_RNA) where: Base-Base interactions energy: -209.348 where: short stacking energy: -89.638 Base-Backbone interact. energy: -0.681 local terms energy: -112.858327 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -341.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.930448 (E_RNA) where: Base-Base interactions energy: -225.237 where: short stacking energy: -96.760 Base-Backbone interact. energy: 1.206 local terms energy: -125.899620 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -293.328122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.915193 (E_RNA) where: Base-Base interactions energy: -180.465 where: short stacking energy: -86.093 Base-Backbone interact. energy: -0.605 local terms energy: -114.846086 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. 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: -513.847082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.262889 (E_RNA) where: Base-Base interactions energy: -376.031 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.584 local terms energy: -139.647865 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -476.651866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.651866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.935060 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -122.309 Base-Backbone interact. energy: 1.231 local terms energy: -133.640502 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -416.121444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.834713 (E_RNA) where: Base-Base interactions energy: -279.344 where: short stacking energy: -115.677 Base-Backbone interact. energy: 1.657 local terms energy: -139.148057 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -390.810033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.810033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196984 (E_RNA) where: Base-Base interactions energy: -255.169 where: short stacking energy: -127.263 Base-Backbone interact. energy: -0.830 local terms energy: -137.198333 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 2.387 (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: 476 Temperature: 1.100000 Total energy: -389.649161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.649161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.137922 (E_RNA) where: Base-Base interactions energy: -269.002 where: short stacking energy: -105.523 Base-Backbone interact. energy: -0.251 local terms energy: -120.884377 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -341.802522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.802522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.300467 (E_RNA) where: Base-Base interactions energy: -231.066 where: short stacking energy: -94.680 Base-Backbone interact. energy: -0.550 local terms energy: -114.685151 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -316.905907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.905907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.518346 (E_RNA) where: Base-Base interactions energy: -208.362 where: short stacking energy: -93.279 Base-Backbone interact. energy: 1.151 local terms energy: -113.307125 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -325.367628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.367628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.311473 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -97.812 Base-Backbone interact. energy: -0.851 local terms energy: -124.364645 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -305.494966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.484104 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -85.309 Base-Backbone interact. energy: 1.499 local terms energy: -120.011374 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 6.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -295.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.629368 (E_RNA) where: Base-Base interactions energy: -207.308 where: short stacking energy: -94.020 Base-Backbone interact. energy: -0.507 local terms energy: -93.814344 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -499.686079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.686079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542906 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -124.452 Base-Backbone interact. energy: 1.323 local terms energy: -135.259782 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 2.857 (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: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -480.913370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.913370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.782945 (E_RNA) where: Base-Base interactions energy: -339.741 where: short stacking energy: -129.435 Base-Backbone interact. energy: 0.129 local terms energy: -143.170447 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -438.598429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.598429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.885947 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -129.399 Base-Backbone interact. energy: 0.629 local terms energy: -135.490481 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -394.736647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.736647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.767914 (E_RNA) where: Base-Base interactions energy: -261.542 where: short stacking energy: -114.158 Base-Backbone interact. energy: 0.033 local terms energy: -134.259400 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -384.121110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.378760 (E_RNA) where: Base-Base interactions energy: -264.791 where: short stacking energy: -111.531 Base-Backbone interact. energy: -1.832 local terms energy: -119.755406 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -352.892659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601385 (E_RNA) where: Base-Base interactions energy: -243.557 where: short stacking energy: -105.768 Base-Backbone interact. energy: -1.796 local terms energy: -112.249004 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -26.821 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -339.327671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.632694 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -105.243 Base-Backbone interact. energy: 1.283 local terms energy: -127.231393 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -327.341636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.959054 (E_RNA) where: Base-Base interactions energy: -220.636 where: short stacking energy: -101.980 Base-Backbone interact. energy: -0.856 local terms energy: -108.466832 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 2.617 (S_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: 477 Temperature: 1.300000 Total energy: -286.470479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.470479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.587510 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -76.112 Base-Backbone interact. energy: 0.721 local terms energy: -101.073164 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 4.117 (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: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -296.996761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.939574 (E_RNA) where: Base-Base interactions energy: -208.686 where: short stacking energy: -77.462 Base-Backbone interact. energy: 1.195 local terms energy: -96.449126 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -499.402939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.794027 (E_RNA) where: Base-Base interactions energy: -358.509 where: short stacking energy: -116.127 Base-Backbone interact. energy: 1.770 local terms energy: -146.054651 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.742 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 3.391 (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: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -472.536961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931297 (E_RNA) where: Base-Base interactions energy: -341.686 where: short stacking energy: -136.648 Base-Backbone interact. energy: 2.884 local terms energy: -136.129234 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 2.394 (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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -442.530806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.530806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420181 (E_RNA) where: Base-Base interactions energy: -308.304 where: short stacking energy: -132.932 Base-Backbone interact. energy: -0.807 local terms energy: -134.308990 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -26.392 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -378.819128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.819128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.979754 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.764 local terms energy: -126.808333 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -390.323497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.323497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.853181 (E_RNA) where: Base-Base interactions energy: -256.531 where: short stacking energy: -113.842 Base-Backbone interact. energy: 0.421 local terms energy: -134.742764 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -360.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.413408 (E_RNA) where: Base-Base interactions energy: -243.473 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.650 local terms energy: -122.290654 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -337.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.917992 (E_RNA) where: Base-Base interactions energy: -218.021 where: short stacking energy: -86.827 Base-Backbone interact. energy: 0.054 local terms energy: -119.951144 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -23.663 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -329.526179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.526179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046302 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -81.877 Base-Backbone interact. energy: -1.449 local terms energy: -114.510025 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -306.850998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.850998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.276477 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -76.510 Base-Backbone interact. energy: -0.699 local terms energy: -114.728492 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -291.696471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.696471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.066653 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -73.853 Base-Backbone interact. energy: -1.938 local terms energy: -103.110566 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -497.023701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.023701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.089275 (E_RNA) where: Base-Base interactions energy: -347.397 where: short stacking energy: -135.078 Base-Backbone interact. energy: 1.843 local terms energy: -153.535169 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -481.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.717853 (E_RNA) where: Base-Base interactions energy: -345.021 where: short stacking energy: -127.466 Base-Backbone interact. energy: 0.948 local terms energy: -140.645655 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 3.042 (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: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -428.441805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.441805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.609443 (E_RNA) where: Base-Base interactions energy: -300.278 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.126 local terms energy: -128.205586 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -23.339 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -412.580126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.580126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.263091 (E_RNA) where: Base-Base interactions energy: -288.225 where: short stacking energy: -118.508 Base-Backbone interact. energy: 2.415 local terms energy: -127.453107 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -25.888 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -371.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.391025 (E_RNA) where: Base-Base interactions energy: -249.091 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.086 local terms energy: -123.214368 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -359.287674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.287674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.261058 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.105 local terms energy: -124.818211 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -338.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.245095 (E_RNA) where: Base-Base interactions energy: -214.543 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.100 local terms energy: -127.602231 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -332.831841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.878051 (E_RNA) where: Base-Base interactions energy: -227.108 where: short stacking energy: -101.329 Base-Backbone interact. energy: 0.485 local terms energy: -112.255424 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 6.046 (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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -301.316741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.316741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.381133 (E_RNA) where: Base-Base interactions energy: -197.014 where: short stacking energy: -79.334 Base-Backbone interact. energy: 1.567 local terms energy: -107.934717 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 2.064 (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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -290.677155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.677155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588280 (E_RNA) where: Base-Base interactions energy: -191.437 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.471 local terms energy: -105.680316 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -504.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.479556 (E_RNA) where: Base-Base interactions energy: -353.927 where: short stacking energy: -128.191 Base-Backbone interact. energy: -1.086 local terms energy: -151.467229 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -475.756822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.468553 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -125.425 Base-Backbone interact. energy: 2.759 local terms energy: -136.777782 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 2.712 (S_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: 480 Temperature: 1.000000 Total energy: -437.148284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.148284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.440496 (E_RNA) where: Base-Base interactions energy: -309.731 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.362 local terms energy: -127.347712 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -23.517 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: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -431.769835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.080266 (E_RNA) where: Base-Base interactions energy: -299.465 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.363 local terms energy: -132.251760 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -373.493379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.493379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.744680 (E_RNA) where: Base-Base interactions energy: -246.966 where: short stacking energy: -112.379 Base-Backbone interact. energy: -1.389 local terms energy: -128.389749 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 3.251 (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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -347.203726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.918400 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.351 local terms energy: -123.602044 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -316.832458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.832458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119543 (E_RNA) where: Base-Base interactions energy: -199.903 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.433 local terms energy: -122.783138 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -353.431489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.431489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697284 (E_RNA) where: Base-Base interactions energy: -232.701 where: short stacking energy: -103.320 Base-Backbone interact. energy: -1.179 local terms energy: -123.817288 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 4.266 (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: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -308.383310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.383310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.425440 (E_RNA) where: Base-Base interactions energy: -200.280 where: short stacking energy: -78.234 Base-Backbone interact. energy: -1.138 local terms energy: -108.006811 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -315.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.261558 (E_RNA) where: Base-Base interactions energy: -204.361 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.895 local terms energy: -116.005443 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -500.632546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.291373 (E_RNA) where: Base-Base interactions energy: -354.441 where: short stacking energy: -126.684 Base-Backbone interact. energy: 2.478 local terms energy: -151.328324 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -457.066156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.066156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.444294 (E_RNA) where: Base-Base interactions energy: -320.270 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.259 local terms energy: -138.915091 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -28.432 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -427.182406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.182406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.194306 (E_RNA) where: Base-Base interactions energy: -307.298 where: short stacking energy: -113.982 Base-Backbone interact. energy: 1.120 local terms energy: -121.016956 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -22.198 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: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -402.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.904741 (E_RNA) where: Base-Base interactions energy: -271.227 where: short stacking energy: -101.474 Base-Backbone interact. energy: -1.167 local terms energy: -130.510766 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -388.667064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.667064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.019752 (E_RNA) where: Base-Base interactions energy: -254.806 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.537 local terms energy: -139.677092 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -334.937482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.319928 (E_RNA) where: Base-Base interactions energy: -226.376 where: short stacking energy: -94.476 Base-Backbone interact. energy: 1.019 local terms energy: -109.963696 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -17.746 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: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -346.337471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.313960 (E_RNA) where: Base-Base interactions energy: -223.172 where: short stacking energy: -95.412 Base-Backbone interact. energy: -1.170 local terms energy: -123.972154 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -308.062569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.062569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259924 (E_RNA) where: Base-Base interactions energy: -189.755 where: short stacking energy: -70.147 Base-Backbone interact. energy: -1.692 local terms energy: -117.813155 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -308.725138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.725138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703930 (E_RNA) where: Base-Base interactions energy: -209.492 where: short stacking energy: -91.485 Base-Backbone interact. energy: 0.654 local terms energy: -102.866558 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 2.979 (S_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: 481 Temperature: 1.350000 Total energy: -297.326651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.326651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.783149 (E_RNA) where: Base-Base interactions energy: -208.564 where: short stacking energy: -83.489 Base-Backbone interact. energy: -1.273 local terms energy: -91.945629 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -480.962198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.962198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.955414 (E_RNA) where: Base-Base interactions energy: -346.994 where: short stacking energy: -135.997 Base-Backbone interact. energy: 3.905 local terms energy: -139.866478 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -490.959727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.660068 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -128.790 Base-Backbone interact. energy: 0.063 local terms energy: -142.236075 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -411.652066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.976930 (E_RNA) where: Base-Base interactions energy: -273.351 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.142 local terms energy: -138.484438 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.685 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -388.475748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.475748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977760 (E_RNA) where: Base-Base interactions energy: -274.894 where: short stacking energy: -112.436 Base-Backbone interact. energy: 0.385 local terms energy: -114.468765 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -18.409 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -369.731715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.731715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.003045 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -120.774 Base-Backbone interact. energy: -1.403 local terms energy: -129.064943 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -335.560957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.560957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.586647 (E_RNA) where: Base-Base interactions energy: -220.380 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.535 local terms energy: -116.671967 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -15.159 Dist. restrs. and SS energy: 2.026 (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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -370.537676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.194895 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -93.593 Base-Backbone interact. energy: -1.297 local terms energy: -123.666697 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 2.657 (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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -309.662098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.662098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.006981 (E_RNA) where: Base-Base interactions energy: -213.839 where: short stacking energy: -90.272 Base-Backbone interact. energy: 0.301 local terms energy: -98.468971 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -306.750816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.750816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.319176 (E_RNA) where: Base-Base interactions energy: -223.243 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.100 local terms energy: -83.976129 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -300.621281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.621281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.650871 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.491 local terms energy: -101.490902 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -469.688059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.688059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.066282 (E_RNA) where: Base-Base interactions energy: -339.059 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.758 local terms energy: -132.249749 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -492.430230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.972211 (E_RNA) where: Base-Base interactions energy: -347.187 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.261 local terms energy: -147.523792 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -424.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.359425 (E_RNA) where: Base-Base interactions energy: -297.110 where: short stacking energy: -106.345 Base-Backbone interact. energy: 0.030 local terms energy: -128.279588 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -28.064 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -419.452367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.452367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.849668 (E_RNA) where: Base-Base interactions energy: -291.880 where: short stacking energy: -116.404 Base-Backbone interact. energy: -2.716 local terms energy: -125.253265 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -389.103762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956003 (E_RNA) where: Base-Base interactions energy: -262.412 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.700 local terms energy: -131.843916 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -355.465734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.465734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055566 (E_RNA) where: Base-Base interactions energy: -236.920 where: short stacking energy: -96.090 Base-Backbone interact. energy: 0.348 local terms energy: -121.484440 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -354.248669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.248669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.978663 (E_RNA) where: Base-Base interactions energy: -232.662 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.629 local terms energy: -121.687813 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.854 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -307.244425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.244425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251120 (E_RNA) where: Base-Base interactions energy: -195.717 where: short stacking energy: -81.241 Base-Backbone interact. energy: -2.228 local terms energy: -116.305704 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 7.007 (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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -291.269159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.269159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.470689 (E_RNA) where: Base-Base interactions energy: -180.560 where: short stacking energy: -71.301 Base-Backbone interact. energy: -1.344 local terms energy: -114.565846 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 5.202 (S_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: 483 Temperature: 1.350000 Total energy: -306.384639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564486 (E_RNA) where: Base-Base interactions energy: -211.776 where: short stacking energy: -77.403 Base-Backbone interact. energy: -1.083 local terms energy: -98.705832 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -502.826536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.826536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.240472 (E_RNA) where: Base-Base interactions energy: -365.620 where: short stacking energy: -123.516 Base-Backbone interact. energy: -0.719 local terms energy: -138.901471 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -467.013587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.013587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.125438 (E_RNA) where: Base-Base interactions energy: -330.762 where: short stacking energy: -122.863 Base-Backbone interact. energy: 0.165 local terms energy: -138.527740 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 2.112 (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: 484 Temperature: 1.000000 Total energy: -432.693216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.693216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.185780 (E_RNA) where: Base-Base interactions energy: -309.288 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.038 local terms energy: -123.859964 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -454.063637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.063637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.348806 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -124.027 Base-Backbone interact. energy: -1.118 local terms energy: -129.183758 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -25.991 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: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -391.751327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.751327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.962898 (E_RNA) where: Base-Base interactions energy: -275.003 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.434 local terms energy: -123.525333 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -376.421189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.218709 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -129.942 Base-Backbone interact. energy: 0.657 local terms energy: -117.953247 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -350.334510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.334510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913888 (E_RNA) where: Base-Base interactions energy: -235.272 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.605 local terms energy: -116.037211 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -335.995390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.995390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.263215 (E_RNA) where: Base-Base interactions energy: -230.143 where: short stacking energy: -90.934 Base-Backbone interact. energy: 0.770 local terms energy: -110.889752 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 4.268 (S_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: 484 Temperature: 1.300000 Total energy: -329.089050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.089050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.292018 (E_RNA) where: Base-Base interactions energy: -218.431 where: short stacking energy: -90.848 Base-Backbone interact. energy: 0.263 local terms energy: -112.124540 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -279.906318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.906318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.817521 (E_RNA) where: Base-Base interactions energy: -179.461 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.985 local terms energy: -101.371600 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -507.785814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955799 (E_RNA) where: Base-Base interactions energy: -371.373 where: short stacking energy: -137.625 Base-Backbone interact. energy: 1.448 local terms energy: -140.031564 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -465.043728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.043728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843462 (E_RNA) where: Base-Base interactions energy: -322.293 where: short stacking energy: -123.370 Base-Backbone interact. energy: 0.865 local terms energy: -145.415645 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -410.991055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.991055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.296429 (E_RNA) where: Base-Base interactions energy: -274.930 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.429 local terms energy: -135.937161 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -432.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.462146 (E_RNA) where: Base-Base interactions energy: -303.939 where: short stacking energy: -113.716 Base-Backbone interact. energy: 3.124 local terms energy: -132.646692 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -386.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.008551 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.212 local terms energy: -129.916550 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -356.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.982567 (E_RNA) where: Base-Base interactions energy: -227.263 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.205 local terms energy: -131.514734 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -344.072777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.063167 (E_RNA) where: Base-Base interactions energy: -226.099 where: short stacking energy: -107.591 Base-Backbone interact. energy: 0.815 local terms energy: -121.779822 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 2.990 (S_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: 485 Temperature: 1.250000 Total energy: -360.373726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.016432 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -102.679 Base-Backbone interact. energy: 0.103 local terms energy: -114.932417 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -298.642539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.642539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.076280 (E_RNA) where: Base-Base interactions energy: -189.180 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.426 local terms energy: -113.470133 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -309.116437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.116437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.986782 (E_RNA) where: Base-Base interactions energy: -204.793 where: short stacking energy: -76.103 Base-Backbone interact. energy: 0.128 local terms energy: -108.321490 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -498.967832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888208 (E_RNA) where: Base-Base interactions energy: -357.702 where: short stacking energy: -130.991 Base-Backbone interact. energy: 2.465 local terms energy: -145.650604 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -456.024831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.024831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.057628 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -126.687 Base-Backbone interact. energy: -0.476 local terms energy: -126.853303 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -427.152212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.152212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.598524 (E_RNA) where: Base-Base interactions energy: -282.031 where: short stacking energy: -121.091 Base-Backbone interact. energy: 1.956 local terms energy: -147.523216 where: bonds (distance) C4'-P energy: -35.111 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -34.381 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -427.341181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.341181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.094469 (E_RNA) where: Base-Base interactions energy: -295.532 where: short stacking energy: -121.453 Base-Backbone interact. energy: 0.139 local terms energy: -132.701471 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -372.062434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.558855 (E_RNA) where: Base-Base interactions energy: -247.471 where: short stacking energy: -103.485 Base-Backbone interact. energy: -1.581 local terms energy: -123.507228 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -22.200 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -347.902897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.902897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785952 (E_RNA) where: Base-Base interactions energy: -230.433 where: short stacking energy: -109.358 Base-Backbone interact. energy: 3.159 local terms energy: -121.512046 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -347.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639552 (E_RNA) where: Base-Base interactions energy: -231.387 where: short stacking energy: -95.224 Base-Backbone interact. energy: 0.707 local terms energy: -119.959070 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 2.973 (S_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: -310.757520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.432185 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.105 local terms energy: -119.011492 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -298.948238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.948238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.099778 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.553 local terms energy: -103.850993 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -297.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.335618 (E_RNA) where: Base-Base interactions energy: -210.027 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.540 local terms energy: -92.769034 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -504.816596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.816596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553579 (E_RNA) where: Base-Base interactions energy: -360.886 where: short stacking energy: -129.199 Base-Backbone interact. energy: 0.368 local terms energy: -146.035198 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -450.017694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.017694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.430691 (E_RNA) where: Base-Base interactions energy: -312.247 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.380 local terms energy: -137.803323 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -454.454523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.454523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737316 (E_RNA) where: Base-Base interactions energy: -330.326 where: short stacking energy: -119.526 Base-Backbone interact. energy: 0.121 local terms energy: -126.531580 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -415.747305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.747305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.415070 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -111.329 Base-Backbone interact. energy: 1.521 local terms energy: -123.204339 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -20.190 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -373.392924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.855765 (E_RNA) where: Base-Base interactions energy: -245.607 where: short stacking energy: -102.233 Base-Backbone interact. energy: -0.165 local terms energy: -136.083636 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 8.463 (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: 487 Temperature: 1.150000 Total energy: -346.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.554279 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -95.344 Base-Backbone interact. energy: 0.450 local terms energy: -115.432737 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 2.332 (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: 487 Temperature: 1.200000 Total energy: -336.885513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.885513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.349606 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -105.819 Base-Backbone interact. energy: 5.114 local terms energy: -124.076357 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -314.346077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.892410 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -93.312 Base-Backbone interact. energy: 0.044 local terms energy: -116.618083 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -308.011523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.951207 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -93.568 Base-Backbone interact. energy: -0.614 local terms energy: -111.960342 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -310.687621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.687621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.070466 (E_RNA) where: Base-Base interactions energy: -213.014 where: short stacking energy: -80.438 Base-Backbone interact. energy: -1.525 local terms energy: -102.531311 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -507.195886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.968478 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -134.224 Base-Backbone interact. energy: 0.457 local terms energy: -138.029322 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -426.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.906477 (E_RNA) where: Base-Base interactions energy: -288.812 where: short stacking energy: -116.016 Base-Backbone interact. energy: -3.032 local terms energy: -135.061966 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -27.098 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: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -460.607460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.607460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.817984 (E_RNA) where: Base-Base interactions energy: -333.920 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.950 local terms energy: -128.948322 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 3.211 (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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -425.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.563660 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -124.273 Base-Backbone interact. energy: 0.361 local terms energy: -110.864806 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -374.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670387 (E_RNA) where: Base-Base interactions energy: -242.550 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.197 local terms energy: -134.923168 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -363.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.530947 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -110.673 Base-Backbone interact. energy: 0.406 local terms energy: -115.476784 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -319.613188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.613188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.439025 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -95.093 Base-Backbone interact. energy: -1.471 local terms energy: -117.913963 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -345.013548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.013548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.588599 (E_RNA) where: Base-Base interactions energy: -221.466 where: short stacking energy: -88.687 Base-Backbone interact. energy: -1.501 local terms energy: -122.621603 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -307.490891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.642132 (E_RNA) where: Base-Base interactions energy: -206.521 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.679 local terms energy: -103.442086 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 3.151 (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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -312.353793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.353793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.158787 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -95.419 Base-Backbone interact. energy: 1.602 local terms energy: -104.994838 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. 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: -510.034877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.034877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.332496 (E_RNA) where: Base-Base interactions energy: -363.104 where: short stacking energy: -143.170 Base-Backbone interact. energy: -1.410 local terms energy: -147.818872 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.298 (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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -475.780736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.780736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030713 (E_RNA) where: Base-Base interactions energy: -345.522 where: short stacking energy: -131.841 Base-Backbone interact. energy: -2.728 local terms energy: -129.780492 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -28.260 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -426.183490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.183490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.305937 (E_RNA) where: Base-Base interactions energy: -285.253 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.757 local terms energy: -140.296710 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -23.852 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -435.894611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.894611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.207984 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -115.858 Base-Backbone interact. energy: 0.850 local terms energy: -127.570496 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -358.081573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.081573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.737470 (E_RNA) where: Base-Base interactions energy: -244.327 where: short stacking energy: -89.653 Base-Backbone interact. energy: 4.171 local terms energy: -121.580962 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -349.046073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.046073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.215056 (E_RNA) where: Base-Base interactions energy: -230.482 where: short stacking energy: -101.073 Base-Backbone interact. energy: 0.168 local terms energy: -123.901443 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -337.114362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.114362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.203247 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -104.439 Base-Backbone interact. energy: -0.471 local terms energy: -118.896466 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 7.089 (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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -305.671214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.671214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634490 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -94.850 Base-Backbone interact. energy: -0.063 local terms energy: -124.721772 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -295.464070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.464070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.648596 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -72.982 Base-Backbone interact. energy: 1.054 local terms energy: -113.254885 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -16.719 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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -322.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812724 (E_RNA) where: Base-Base interactions energy: -224.653 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.704 local terms energy: -100.455839 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -500.634554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268785 (E_RNA) where: Base-Base interactions energy: -365.428 where: short stacking energy: -128.496 Base-Backbone interact. energy: -1.221 local terms energy: -136.619662 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -493.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694763 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -130.419 Base-Backbone interact. energy: 2.498 local terms energy: -138.138217 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 1.913 (S_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: 490 Temperature: 1.000000 Total energy: -439.452951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.452951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.698014 (E_RNA) where: Base-Base interactions energy: -310.961 where: short stacking energy: -129.138 Base-Backbone interact. energy: 3.630 local terms energy: -132.367066 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -30.026 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -422.609545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.609545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.796249 (E_RNA) where: Base-Base interactions energy: -290.141 where: short stacking energy: -122.875 Base-Backbone interact. energy: -1.199 local terms energy: -131.455804 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -372.361033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.965234 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -110.487 Base-Backbone interact. energy: -1.146 local terms energy: -123.281597 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -359.633044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.633044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.009717 (E_RNA) where: Base-Base interactions energy: -237.644 where: short stacking energy: -94.946 Base-Backbone interact. energy: -2.071 local terms energy: -121.294311 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 1.377 (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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -325.819859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.819859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.128937 (E_RNA) where: Base-Base interactions energy: -218.876 where: short stacking energy: -89.482 Base-Backbone interact. energy: 0.342 local terms energy: -111.594309 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -323.871968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.871968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.421717 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.796 local terms energy: -133.454184 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -324.531244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.531244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026831 (E_RNA) where: Base-Base interactions energy: -212.962 where: short stacking energy: -87.516 Base-Backbone interact. energy: -1.962 local terms energy: -114.103352 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -293.842827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.842827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.020832 (E_RNA) where: Base-Base interactions energy: -199.730 where: short stacking energy: -72.315 Base-Backbone interact. energy: -0.812 local terms energy: -94.479097 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -498.835971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.835971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757753 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -139.942 Base-Backbone interact. energy: -1.682 local terms energy: -135.082638 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -454.509486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.509486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.642558 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -127.073 Base-Backbone interact. energy: -0.295 local terms energy: -138.486118 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -469.609300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.806628 (E_RNA) where: Base-Base interactions energy: -339.942 where: short stacking energy: -115.904 Base-Backbone interact. energy: 1.197 local terms energy: -135.061031 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 4.197 (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: 491 Temperature: 1.050000 Total energy: -376.988080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.988080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.070589 (E_RNA) where: Base-Base interactions energy: -242.515 where: short stacking energy: -109.790 Base-Backbone interact. energy: 0.046 local terms energy: -137.601540 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -414.417716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.417716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.621967 (E_RNA) where: Base-Base interactions energy: -282.625 where: short stacking energy: -118.950 Base-Backbone interact. energy: -1.212 local terms energy: -130.785058 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -28.987 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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -351.173186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.173186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.456279 (E_RNA) where: Base-Base interactions energy: -218.756 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.835 local terms energy: -131.864938 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -23.680 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: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -377.062233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.062233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.606831 (E_RNA) where: Base-Base interactions energy: -244.157 where: short stacking energy: -112.918 Base-Backbone interact. energy: -1.800 local terms energy: -132.649830 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 1.545 (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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -329.323540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.323540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.525768 (E_RNA) where: Base-Base interactions energy: -207.977 where: short stacking energy: -85.822 Base-Backbone interact. energy: 0.372 local terms energy: -123.920671 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -315.002336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.606114 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -95.136 Base-Backbone interact. energy: 0.010 local terms energy: -103.985666 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 4.604 (S_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: 491 Temperature: 1.350000 Total energy: -309.810145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.810145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.837292 (E_RNA) where: Base-Base interactions energy: -204.258 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.469 local terms energy: -106.109977 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -502.425289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.425289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659616 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -122.369 Base-Backbone interact. energy: -1.697 local terms energy: -140.668963 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -449.590640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.633075 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -121.117 Base-Backbone interact. energy: 6.834 local terms energy: -128.940945 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -498.306352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.306352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.870274 (E_RNA) where: Base-Base interactions energy: -364.564 where: short stacking energy: -125.511 Base-Backbone interact. energy: 1.785 local terms energy: -138.090719 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -378.895004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.634360 (E_RNA) where: Base-Base interactions energy: -250.295 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.035 local terms energy: -132.303920 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -417.424508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.528139 (E_RNA) where: Base-Base interactions energy: -291.008 where: short stacking energy: -127.588 Base-Backbone interact. energy: -2.654 local terms energy: -126.866391 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 3.104 (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: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -367.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325239 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.376 local terms energy: -124.054798 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -357.176263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.176263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.041192 (E_RNA) where: Base-Base interactions energy: -238.516 where: short stacking energy: -111.111 Base-Backbone interact. energy: 1.796 local terms energy: -121.320493 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -24.711 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -313.569570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.569570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282131 (E_RNA) where: Base-Base interactions energy: -196.619 where: short stacking energy: -86.647 Base-Backbone interact. energy: 0.363 local terms energy: -123.025676 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -314.977154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.977154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.290179 (E_RNA) where: Base-Base interactions energy: -205.268 where: short stacking energy: -79.543 Base-Backbone interact. energy: -1.304 local terms energy: -113.718394 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 5.313 (S_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: 492 Temperature: 1.350000 Total energy: -304.476301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.476301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.463879 (E_RNA) where: Base-Base interactions energy: -199.179 where: short stacking energy: -83.988 Base-Backbone interact. energy: 0.828 local terms energy: -108.112719 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -496.074035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.074035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734615 (E_RNA) where: Base-Base interactions energy: -352.222 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.239 local terms energy: -145.273935 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -501.781317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.877004 (E_RNA) where: Base-Base interactions energy: -366.483 where: short stacking energy: -141.458 Base-Backbone interact. energy: -1.362 local terms energy: -137.032288 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 3.096 (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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -448.540257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.540257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.760501 (E_RNA) where: Base-Base interactions energy: -321.898 where: short stacking energy: -109.565 Base-Backbone interact. energy: 2.883 local terms energy: -130.745998 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -421.076571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.076571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.199300 (E_RNA) where: Base-Base interactions energy: -289.252 where: short stacking energy: -118.133 Base-Backbone interact. energy: -1.023 local terms energy: -132.924407 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -374.938273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.938273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.144305 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -106.619 Base-Backbone interact. energy: -1.452 local terms energy: -137.489132 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -360.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.343224 (E_RNA) where: Base-Base interactions energy: -240.228 where: short stacking energy: -99.885 Base-Backbone interact. energy: 0.995 local terms energy: -125.110574 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -345.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.288172 (E_RNA) where: Base-Base interactions energy: -219.004 where: short stacking energy: -93.367 Base-Backbone interact. energy: 0.158 local terms energy: -127.442332 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -341.784830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.784830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380861 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.772 local terms energy: -124.085705 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -326.292672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.292672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.019252 (E_RNA) where: Base-Base interactions energy: -217.603 where: short stacking energy: -83.791 Base-Backbone interact. energy: 1.602 local terms energy: -112.018878 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -17.819 Dist. restrs. and SS energy: 1.727 (S_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: 493 Temperature: 1.350000 Total energy: -299.952354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.952354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.301454 (E_RNA) where: Base-Base interactions energy: -195.381 where: short stacking energy: -76.368 Base-Backbone interact. energy: 2.181 local terms energy: -111.101870 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -511.332609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.445069 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -139.071 Base-Backbone interact. energy: 0.350 local terms energy: -142.132002 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -485.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452822 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -123.068 Base-Backbone interact. energy: 1.717 local terms energy: -132.961466 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -423.693938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.693938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.358561 (E_RNA) where: Base-Base interactions energy: -284.788 where: short stacking energy: -113.997 Base-Backbone interact. energy: 2.178 local terms energy: -141.748909 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -419.845380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.845380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.253827 (E_RNA) where: Base-Base interactions energy: -286.262 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.602 local terms energy: -133.389723 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -28.369 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: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -356.324360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.324360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.208040 (E_RNA) where: Base-Base interactions energy: -223.941 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.922 local terms energy: -134.345521 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -361.112363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.112363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.998077 (E_RNA) where: Base-Base interactions energy: -229.480 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.230 local terms energy: -134.287734 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -337.635366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.635366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.171793 (E_RNA) where: Base-Base interactions energy: -220.318 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.869 local terms energy: -117.984029 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -343.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.746074 (E_RNA) where: Base-Base interactions energy: -215.195 where: short stacking energy: -104.458 Base-Backbone interact. energy: -0.874 local terms energy: -130.677188 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 3.194 (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: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -322.463092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.463092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.323430 (E_RNA) where: Base-Base interactions energy: -223.264 where: short stacking energy: -106.969 Base-Backbone interact. energy: 0.024 local terms energy: -106.083274 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -306.829128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.829128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206004 (E_RNA) where: Base-Base interactions energy: -208.522 where: short stacking energy: -86.672 Base-Backbone interact. energy: 5.109 local terms energy: -103.793666 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -17.903 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: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -504.780507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.780507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294314 (E_RNA) where: Base-Base interactions energy: -370.671 where: short stacking energy: -146.263 Base-Backbone interact. energy: 0.247 local terms energy: -137.870007 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -482.893969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.893969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.030477 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -134.816 Base-Backbone interact. energy: 0.039 local terms energy: -133.748361 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 4.137 (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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -417.194894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.194894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.805251 (E_RNA) where: Base-Base interactions energy: -285.198 where: short stacking energy: -121.013 Base-Backbone interact. energy: 1.536 local terms energy: -134.142741 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -412.241091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.241091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.729009 (E_RNA) where: Base-Base interactions energy: -290.697 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.661 local terms energy: -121.371465 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -366.150541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.150541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816675 (E_RNA) where: Base-Base interactions energy: -255.033 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.295 local terms energy: -111.488547 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -361.326689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.326689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.964085 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -104.025 Base-Backbone interact. energy: -1.006 local terms energy: -123.593043 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 2.637 (S_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: 495 Temperature: 1.200000 Total energy: -346.947584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.947584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.616866 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -99.448 Base-Backbone interact. energy: 0.905 local terms energy: -121.018917 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -25.337 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -338.064339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.064339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.874848 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -92.479 Base-Backbone interact. energy: -0.506 local terms energy: -123.027054 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -17.340 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -309.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.221934 (E_RNA) where: Base-Base interactions energy: -203.140 where: short stacking energy: -78.194 Base-Backbone interact. energy: -0.590 local terms energy: -110.491923 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -308.212759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.212759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.919704 (E_RNA) where: Base-Base interactions energy: -207.532 where: short stacking energy: -75.859 Base-Backbone interact. energy: 0.456 local terms energy: -101.844254 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -509.933011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.933011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770320 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.293 local terms energy: -145.687003 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -489.312467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.004081 (E_RNA) where: Base-Base interactions energy: -356.717 where: short stacking energy: -130.398 Base-Backbone interact. energy: -0.881 local terms energy: -134.405895 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -426.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.661591 (E_RNA) where: Base-Base interactions energy: -281.588 where: short stacking energy: -118.556 Base-Backbone interact. energy: 0.444 local terms energy: -145.518069 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -28.362 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -400.149825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.149825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.074096 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -113.662 Base-Backbone interact. energy: 1.547 local terms energy: -134.074546 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.348362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.348362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.097213 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -103.412 Base-Backbone interact. energy: -0.046 local terms energy: -123.854173 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -366.293721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.293721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.818314 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -101.854 Base-Backbone interact. energy: -0.306 local terms energy: -119.543635 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -373.212264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.212264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.472838 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -111.327 Base-Backbone interact. energy: 0.185 local terms energy: -115.970132 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -317.900694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.900694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.505978 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -78.539 Base-Backbone interact. energy: -0.081 local terms energy: -104.867521 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -310.709905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.709905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.987643 (E_RNA) where: Base-Base interactions energy: -213.700 where: short stacking energy: -90.613 Base-Backbone interact. energy: 3.392 local terms energy: -106.680189 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -300.400075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.400075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.286652 (E_RNA) where: Base-Base interactions energy: -203.855 where: short stacking energy: -89.815 Base-Backbone interact. energy: 1.384 local terms energy: -98.815688 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -480.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.426230 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.962 local terms energy: -137.416819 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -490.101348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.101348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.985366 (E_RNA) where: Base-Base interactions energy: -361.762 where: short stacking energy: -122.502 Base-Backbone interact. energy: -1.309 local terms energy: -129.914820 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 2.884 (S_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: 497 Temperature: 1.000000 Total energy: -428.125436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.125436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.205602 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -110.667 Base-Backbone interact. energy: -1.134 local terms energy: -128.720677 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -23.862 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -384.025590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.223110 (E_RNA) where: Base-Base interactions energy: -253.368 where: short stacking energy: -109.529 Base-Backbone interact. energy: -0.171 local terms energy: -135.684136 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -402.394572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.394572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.549259 (E_RNA) where: Base-Base interactions energy: -273.917 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.089 local terms energy: -128.543186 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.105 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -386.180218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.180218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769165 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.471 local terms energy: -137.070223 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -327.218021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.521826 (E_RNA) where: Base-Base interactions energy: -215.952 where: short stacking energy: -82.131 Base-Backbone interact. energy: -2.847 local terms energy: -108.723118 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -19.065 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -326.784324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.784324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.131451 (E_RNA) where: Base-Base interactions energy: -214.844 where: short stacking energy: -81.464 Base-Backbone interact. energy: 4.566 local terms energy: -116.853460 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -24.343 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: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -325.675125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.675125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.493996 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -90.804 Base-Backbone interact. energy: 1.463 local terms energy: -111.597191 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -307.482903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.482903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.067287 (E_RNA) where: Base-Base interactions energy: -206.977 where: short stacking energy: -86.612 Base-Backbone interact. energy: -0.263 local terms energy: -104.827692 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -506.359340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.359340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171843 (E_RNA) where: Base-Base interactions energy: -362.127 where: short stacking energy: -129.648 Base-Backbone interact. energy: -0.764 local terms energy: -146.280428 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -480.239320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.239320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.655747 (E_RNA) where: Base-Base interactions energy: -343.559 where: short stacking energy: -119.199 Base-Backbone interact. energy: 0.534 local terms energy: -139.630175 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.828 Dist. restrs. and SS energy: 2.416 (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: 498 Temperature: 1.000000 Total energy: -417.915497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.915497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.404031 (E_RNA) where: Base-Base interactions energy: -281.195 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.977 local terms energy: -136.231465 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -375.297199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.297199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.003050 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.303 local terms energy: -131.227631 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -395.069909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.069909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.192866 (E_RNA) where: Base-Base interactions energy: -265.937 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.369 local terms energy: -136.886855 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 9.123 (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: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -391.308723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.726811 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -119.334 Base-Backbone interact. energy: 3.003 local terms energy: -129.829972 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -331.511632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.511632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.329266 (E_RNA) where: Base-Base interactions energy: -214.032 where: short stacking energy: -98.026 Base-Backbone interact. energy: -1.289 local terms energy: -122.008046 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -328.319411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.319411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.676216 (E_RNA) where: Base-Base interactions energy: -215.186 where: short stacking energy: -87.869 Base-Backbone interact. energy: 0.732 local terms energy: -115.222056 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -22.827 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -330.189110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.189110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.410276 (E_RNA) where: Base-Base interactions energy: -232.784 where: short stacking energy: -106.005 Base-Backbone interact. energy: -1.253 local terms energy: -99.372642 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 3.221 (S_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: 498 Temperature: 1.350000 Total energy: -283.285924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.592651 (E_RNA) where: Base-Base interactions energy: -182.002 where: short stacking energy: -84.957 Base-Backbone interact. energy: -1.125 local terms energy: -102.465378 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -508.103465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.103465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930394 (E_RNA) where: Base-Base interactions energy: -362.650 where: short stacking energy: -129.355 Base-Backbone interact. energy: -2.128 local terms energy: -147.151856 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -474.506509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.785427 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -122.587 Base-Backbone interact. energy: 0.931 local terms energy: -131.292936 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -400.053945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.053945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141621 (E_RNA) where: Base-Base interactions energy: -280.055 where: short stacking energy: -110.226 Base-Backbone interact. energy: -3.637 local terms energy: -116.449420 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -26.675 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: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -410.775470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.775470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.059305 (E_RNA) where: Base-Base interactions energy: -277.841 where: short stacking energy: -122.338 Base-Backbone interact. energy: -2.538 local terms energy: -136.680713 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 6.284 (S_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: 499 Temperature: 1.100000 Total energy: -365.612370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.612370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573124 (E_RNA) where: Base-Base interactions energy: -254.045 where: short stacking energy: -98.269 Base-Backbone interact. energy: 0.490 local terms energy: -118.018039 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -371.207227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.102422 (E_RNA) where: Base-Base interactions energy: -253.633 where: short stacking energy: -100.374 Base-Backbone interact. energy: -0.976 local terms energy: -117.493681 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -333.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494501 (E_RNA) where: Base-Base interactions energy: -229.447 where: short stacking energy: -97.595 Base-Backbone interact. energy: -1.104 local terms energy: -107.943777 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -329.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303666 (E_RNA) where: Base-Base interactions energy: -220.523 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.038 local terms energy: -109.743131 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -324.639202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.639202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.990190 (E_RNA) where: Base-Base interactions energy: -214.974 where: short stacking energy: -88.633 Base-Backbone interact. energy: 2.046 local terms energy: -118.062444 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -301.192394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.192394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.847293 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -76.209 Base-Backbone interact. energy: 0.744 local terms energy: -110.485379 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -515.412586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.412586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008548 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.447 local terms energy: -148.146708 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -470.572527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.572527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.546168 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.371 local terms energy: -134.237964 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -431.728777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.728777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497481 (E_RNA) where: Base-Base interactions energy: -297.448 where: short stacking energy: -138.182 Base-Backbone interact. energy: -0.693 local terms energy: -140.356915 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -399.133310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.133310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.452240 (E_RNA) where: Base-Base interactions energy: -275.117 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.845 local terms energy: -123.490455 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -364.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.267415 (E_RNA) where: Base-Base interactions energy: -256.523 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.358 local terms energy: -114.103281 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -371.472977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226599 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -104.078 Base-Backbone interact. energy: -1.103 local terms energy: -134.572709 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -23.774 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -315.864106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.864106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.780446 (E_RNA) where: Base-Base interactions energy: -212.045 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.699 local terms energy: -104.036135 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -339.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.840180 (E_RNA) where: Base-Base interactions energy: -221.466 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.796 local terms energy: -124.577785 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 7.026 (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: 500 Temperature: 1.300000 Total energy: -329.605284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.605284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.055904 (E_RNA) where: Base-Base interactions energy: -231.750 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.855 local terms energy: -103.451367 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 6.451 (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: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -318.956136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.210332 (E_RNA) where: Base-Base interactions energy: -213.949 where: short stacking energy: -82.747 Base-Backbone interact. energy: -1.079 local terms energy: -107.182812 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -510.494081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.494081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803649 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.653 local terms energy: -145.664736 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 2.310 (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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -474.517736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.517736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.407008 (E_RNA) where: Base-Base interactions energy: -344.456 where: short stacking energy: -130.149 Base-Backbone interact. energy: -1.013 local terms energy: -131.938160 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 2.889 (S_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: 501 Temperature: 1.000000 Total energy: -435.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.917421 (E_RNA) where: Base-Base interactions energy: -302.177 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.479 local terms energy: -139.219099 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -407.598816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.598816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.811263 (E_RNA) where: Base-Base interactions energy: -273.186 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.319 local terms energy: -134.306688 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -22.757 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: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -357.325709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.325709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.906087 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -90.562 Base-Backbone interact. energy: -0.397 local terms energy: -117.400612 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -384.158988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.158988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.016356 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -121.337 Base-Backbone interact. energy: -2.188 local terms energy: -137.866754 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 7.857 (S_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: 501 Temperature: 1.200000 Total energy: -334.723169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.723169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.710691 (E_RNA) where: Base-Base interactions energy: -218.517 where: short stacking energy: -97.148 Base-Backbone interact. energy: -0.562 local terms energy: -119.631352 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -330.185699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.185699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.118162 (E_RNA) where: Base-Base interactions energy: -211.359 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.403 local terms energy: -125.355487 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -314.489717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.489717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.701901 (E_RNA) where: Base-Base interactions energy: -207.571 where: short stacking energy: -86.448 Base-Backbone interact. energy: -1.143 local terms energy: -113.988264 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 8.212 (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: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -296.166705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.166705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.305385 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -87.511 Base-Backbone interact. energy: -0.230 local terms energy: -103.956896 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 20883192 moves confirmed later: 22473213 all moves confirmed: 43356405 percent of confirmed moves: 5.419551 current total energy: -482.328542 recalc. total energy: -482.328542 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 23778502 moves confirmed later: 26198918 all moves confirmed: 49977420 percent of confirmed moves: 6.247178 current total energy: -406.375332 recalc. total energy: -406.375332 replica 4 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32950825 moves confirmed later: 38049862 all moves confirmed: 71000687 percent of confirmed moves: 8.875086 current total energy: -432.475021 recalc. total energy: -432.475021 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 33270723 moves confirmed later: 38416575 all moves confirmed: 71687298 percent of confirmed moves: 8.960912 current total energy: -328.191765 recalc. total energy: -328.191765 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27255417 moves confirmed later: 30632016 all moves confirmed: 57887433 percent of confirmed moves: 7.235929 current total energy: -347.088444 recalc. total energy: -347.088444 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 31102872 moves confirmed later: 35659104 all moves confirmed: 66761976 percent of confirmed moves: 8.345247 current total energy: -318.879946 recalc. total energy: -318.879946 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 34026082 moves confirmed later: 39424828 all moves confirmed: 73450910 percent of confirmed moves: 9.181364 current total energy: -256.379113 recalc. total energy: -256.379113 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 35359286 moves confirmed later: 41253266 all moves confirmed: 76612552 percent of confirmed moves: 9.576569 current total energy: -245.117476 recalc. total energy: -245.117476 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 29941521 moves confirmed later: 34099966 all moves confirmed: 64041487 percent of confirmed moves: 8.005186 current total energy: -238.541199 recalc. total energy: -238.541199 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 34301661 moves confirmed later: 39791076 all moves confirmed: 74092737 percent of confirmed moves: 9.261592 current total energy: -231.823492 recalc. total energy: -231.823492 out arg RESULTS//1/45FL_1C_3-7e52bb33_01 Time of doing 8000000 iterations: 6880.022 seconds